Adenosine-5'-Diphosphate-2',3'-Vanadate
Thuốc Gốc
Small Molecule
CTHH: C10H13N5O12P2V
PTK: 508.1255
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
508.1255
Monoisotopic mass
507.947557604
InChI
InChI=1S/C10H13N5O10P2.2O.V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;;/h2-4,6-7,10H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);;;/q-2;;;+2/t4-,6+,7-,10+;;;/m0.../s1
InChI Key
InChIKey=WUULDHXBMSNFAO-YVAIFPRKSA-N
IUPAC Name
[({[(3aR,4S,6R,6aS)-6-(6-amino-9H-purin-9-yl)-2,2-dioxo-tetrahydrofuro[3,4-d]1,3-dioxa-2-vanadacyclopentan-4-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
Traditional IUPAC Name
{[(3aR,4S,6R,6aS)-6-(6-aminopurin-9-yl)-2,2-dioxo-tetrahydrofuro[3,4-d]1,3-dioxa-2-vanadacyclopentan-4-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid
SMILES
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@](O)(=O)OP(O)(O)=O)[C@H]2O[V](=O)(=O)O[C@H]12
Độ hòa tan
2.91e+00 g/l
logP
-5
logS
-2.2
pKa (strongest acidic)
1.77
pKa (Strongest Basic)
4.99
PSA
244.74 Å2
Refractivity
85.4 m3·mol-1
Polarizability
37.95 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
12
H Bond Donor Count
4
Physiological Charge
-2
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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