[(3aR,4S,6S,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol

C10H12N5O6P — CID 86308128

IUPAC[(3aR,4S,6S,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol
SMILESNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H]2OP(=O)(O)O[C@H]21
InChIInChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6+,7+,10-/m0/s1
InChIKeyKMYWVDDIPVNLME-WDHZHIADSA-N
MW329.21 g/mol
LogP-0.82
Rot. Bonds2

About [(3aR,4S,6S,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol

[(3aR,4S,6S,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol (PubChem CID 86308128) has the molecular formula C10H12N5O6P and a molecular weight of 329.21 g/mol. Its IUPAC name is [(3aR,4S,6S,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol.

Molecular Properties

Compound Name[(3aR,4S,6S,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol
PubChem CID86308128
Molecular FormulaC10H12N5O6P
Molecular Weight329.21 g/mol
Exact Mass329.05
IUPAC Name[(3aR,4S,6S,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol
SMILESNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H]2OP(=O)(O)O[C@H]21
InChIInChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6+,7+,10-/m0/s1
InChIKeyKMYWVDDIPVNLME-WDHZHIADSA-N
XLogP-0.82
TPSA154.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3aR,4S,6S,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol with MolForge

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Related Compounds

[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol
CID 46780086
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3,2]dioxaphosphol-6-yl](113C)methanol;N,N-diethylethanamine
CID 154790001
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol;N,N-diethylethanamine
CID 154790000
sodium [(3aS,4R,6R,6aS)-4-(6-aminopurin-9-yl)-2-oxido-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol
CID 56846238
[(2R,4R,5S)-4-(6-aminopurin-9-yl)-3,6,7-trioxabicyclo[3.2.0]heptan-2-yl]methanol
CID 176801448
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol azide
CID 89464553
[(1S,2R,4S,5R)-4-(6-aminopurin-9-yl)-3-oxabicyclo[3.1.0]hexan-2-yl]methanol
CID 10634219

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6S,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol?
The IUPAC name of [(3aR,4S,6S,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol (CID 86308128) is [(3aR,4S,6S,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol.
What is the SMILES notation for [(3aR,4S,6S,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol?
The canonical SMILES for [(3aR,4S,6S,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol is Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H]2OP(=O)(O)O[C@H]21.
What is the InChIKey of [(3aR,4S,6S,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol?
The InChIKey is KMYWVDDIPVNLME-WDHZHIADSA-N. The full InChI is InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6+,7+,10-/m0/s1.
What are the key properties of [(3aR,4S,6S,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol?
[(3aR,4S,6S,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol has a molecular weight of 329.21 g/mol, XLogP of -0.82, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6S,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol is sourced from PubChem (CID 86308128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).