(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate

C10H18N5O13P3 — CID 87504201

IUPAC(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1.O=P(O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H13N5O3.H5O10P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7;1-11(2,3)9-13(7,8)10-12(4,5)6/h3-7,16-17H,1-2H2,(H2,11,12,13);(H,7,8)(H2,1,2,3)(H2,4,5,6)/t5-,6+,7+;/m0./s1
InChIKeyRYCCADPMEVLUGZ-VWZUFWLJSA-N
MW509.20 g/mol
LogP-1.65
Rot. Bonds6

About (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate

(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate (PubChem CID 87504201) has the molecular formula C10H18N5O13P3 and a molecular weight of 509.20 g/mol. Its IUPAC name is (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate.

Molecular Properties

Compound Name(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
PubChem CID87504201
Molecular FormulaC10H18N5O13P3
Molecular Weight509.20 g/mol
Exact Mass509.01
IUPAC Name(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1.O=P(O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H13N5O3.H5O10P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7;1-11(2,3)9-13(7,8)10-12(4,5)6/h3-7,16-17H,1-2H2,(H2,11,12,13);(H,7,8)(H2,1,2,3)(H2,4,5,6)/t5-,6+,7+;/m0./s1
InChIKeyRYCCADPMEVLUGZ-VWZUFWLJSA-N
XLogP-1.65
TPSA290.13 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500509.20
LogP ≤ 5-1.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
CID 10206456
CID 10206456
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 52944171
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57297101
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 12599
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 54550870
2 inverted exclamation marka-Deoxyadenosine-5 inverted exclamation marka-monophosphate Sodium salt
CID 156592426
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 170896619
(2R,3S,4S,6R)-6-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxane-3,4-diol
CID 21139829

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate?
The IUPAC name of (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate (CID 87504201) is (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate.
What is the SMILES notation for (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate?
The canonical SMILES for (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate is Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1.O=P(O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate?
The InChIKey is RYCCADPMEVLUGZ-VWZUFWLJSA-N. The full InChI is InChI=1S/C10H13N5O3.H5O10P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7;1-11(2,3)9-13(7,8)10-12(4,5)6/h3-7,16-17H,1-2H2,(H2,11,12,13);(H,7,8)(H2,1,2,3)(H2,4,5,6)/t5-,6+,7+;/m0./s1.
What are the key properties of (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate?
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate has a molecular weight of 509.20 g/mol, XLogP of -1.65, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate is sourced from PubChem (CID 87504201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).