[(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

C10H17N5O10P2 — CID 53488433

IUPAC[(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILESNc1ncnc2c1NCN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
InChIInChI=1S/C10H17N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2,4,6-7,10,14,16H,1,3H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyICDKEGIUNBERCN-KQYNXXCUSA-N
MW429.22 g/mol
LogP-2.08
Rot. Bonds6

About [(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

[(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 53488433) has the molecular formula C10H17N5O10P2 and a molecular weight of 429.22 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
PubChem CID53488433
Molecular FormulaC10H17N5O10P2
Molecular Weight429.22 g/mol
Exact Mass429.05
IUPAC Name[(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILESNc1ncnc2c1NCN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
InChIInChI=1S/C10H17N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2,4,6-7,10,14,16H,1,3H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyICDKEGIUNBERCN-KQYNXXCUSA-N
XLogP-2.08
TPSA230.05 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500429.22
LogP ≤ 5-2.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid
CID 5327127
[[(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 42626575
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 175676082
[5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 14054623
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 14474987
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 90663503
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] ethyl hydrogen phosphate
CID 102511265
[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl sulfo hydrogen phosphate
CID 70794656
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl sulfo hydrogen phosphate
CID 175677559
[5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 162821723
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-aminoacetate
CID 54046440

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 53488433) is [(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is Nc1ncnc2c1NCN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?
The InChIKey is ICDKEGIUNBERCN-KQYNXXCUSA-N. The full InChI is InChI=1S/C10H17N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2,4,6-7,10,14,16H,1,3H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?
[(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 429.22 g/mol, XLogP of -2.08, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 53488433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).