[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-hydroxy-oxophosphanium

C13H15N5O6P+ — CID 169023865

IUPAC[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESC#CCO[C@H]1C(O[P+](=O)O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C13H14N5O6P/c1-2-3-22-10-9(24-25(20)21)7(4-19)23-13(10)18-6-17-8-11(14)15-5-16-12(8)18/h1,5-7,9-10,13,19H,3-4H2,(H2-,14,15,16,20,21)/p+1/t7-,9?,10+,13-/m1/s1
InChIKeyZJWVCBDZPCFBML-CXOKJZQJSA-O
MW368.27 g/mol
LogP-0.65
Rot. Bonds6

About [(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 169023865) has the molecular formula C13H15N5O6P+ and a molecular weight of 368.27 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
PubChem CID169023865
Molecular FormulaC13H15N5O6P+
Molecular Weight368.27 g/mol
Exact Mass368.08
IUPAC Name[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESC#CCO[C@H]1C(O[P+](=O)O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C13H14N5O6P/c1-2-3-22-10-9(24-25(20)21)7(4-19)23-13(10)18-6-17-8-11(14)15-5-16-12(8)18/h1,5-7,9-10,13,19H,3-4H2,(H2-,14,15,16,20,21)/p+1/t7-,9?,10+,13-/m1/s1
InChIKeyZJWVCBDZPCFBML-CXOKJZQJSA-O
XLogP-0.65
TPSA154.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-propoxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 166590642
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-ol
CID 22885207
[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 135178523
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methanol
CID 6481828
[(2R,5R)-5-(6-aminopurin-9-yl)-2-(methoxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-propan-2-ylphosphinic acid
CID 174019619
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(2-phosphonoethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 57356996
[(2R,5R)-5-(6-aminopurin-9-yl)-4-[(E)-2-methylbut-2-enoxy]-3-phosphorosooxyoxolan-2-yl]methanol
CID 174069359
2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]hexanoic acid
CID 123566889
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(prop-2-ynoxymethyl)oxolane-3,4-diol
CID 22885211
2-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetaldehyde
CID 91595497
N-[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyacetamide
CID 91120567
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-(hydroxymethyl)oxolan-3-ol
CID 54208197

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 169023865) is [(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-hydroxy-oxophosphanium is C#CCO[C@H]1C(O[P+](=O)O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of [(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is ZJWVCBDZPCFBML-CXOKJZQJSA-O. The full InChI is InChI=1S/C13H14N5O6P/c1-2-3-22-10-9(24-25(20)21)7(4-19)23-13(10)18-6-17-8-11(14)15-5-16-12(8)18/h1,5-7,9-10,13,19H,3-4H2,(H2-,14,15,16,20,21)/p+1/t7-,9?,10+,13-/m1/s1.
What are the key properties of [(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-hydroxy-oxophosphanium?
[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 368.27 g/mol, XLogP of -0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 169023865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).