[(2R,5R)-5-(6-aminopurin-9-yl)-2-(methoxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-propan-2-ylphosphinic acid

C17H24N5O6P — CID 174019619

IUPAC[(2R,5R)-5-(6-aminopurin-9-yl)-2-(methoxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-propan-2-ylphosphinic acid
SMILESC#CCOC1C(OP(=O)(O)C(C)C)[C@@H](COC)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C17H24N5O6P/c1-5-6-26-14-13(28-29(23,24)10(2)3)11(7-25-4)27-17(14)22-9-21-12-15(18)19-8-20-16(12)22/h1,8-11,13-14,17H,6-7H2,2-4H3,(H,23,24)(H2,18,19,20)/t11-,13?,14?,17-/m1/s1
InChIKeyJIAKHDLSKCMIMP-PKNZVCHQSA-N
MW425.38 g/mol
LogP0.95
Rot. Bonds8

About [(2R,5R)-5-(6-aminopurin-9-yl)-2-(methoxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-propan-2-ylphosphinic acid

[(2R,5R)-5-(6-aminopurin-9-yl)-2-(methoxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-propan-2-ylphosphinic acid (PubChem CID 174019619) has the molecular formula C17H24N5O6P and a molecular weight of 425.38 g/mol. Its IUPAC name is [(2R,5R)-5-(6-aminopurin-9-yl)-2-(methoxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-propan-2-ylphosphinic acid.

Molecular Properties

Compound Name[(2R,5R)-5-(6-aminopurin-9-yl)-2-(methoxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-propan-2-ylphosphinic acid
PubChem CID174019619
Molecular FormulaC17H24N5O6P
Molecular Weight425.38 g/mol
Exact Mass425.15
IUPAC Name[(2R,5R)-5-(6-aminopurin-9-yl)-2-(methoxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-propan-2-ylphosphinic acid
SMILESC#CCOC1C(OP(=O)(O)C(C)C)[C@@H](COC)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C17H24N5O6P/c1-5-6-26-14-13(28-29(23,24)10(2)3)11(7-25-4)27-17(14)22-9-21-12-15(18)19-8-20-16(12)22/h1,8-11,13-14,17H,6-7H2,2-4H3,(H,23,24)(H2,18,19,20)/t11-,13?,14?,17-/m1/s1
InChIKeyJIAKHDLSKCMIMP-PKNZVCHQSA-N
XLogP0.95
TPSA143.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 50.95
H-Bond Donors ≤ 52
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)-4-hexadecoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid
CID 170681796
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid
CID 155792881
9-[4-methoxy-3-(2-methoxyethoxy)-5-(methoxymethyl)oxolan-2-yl]purin-6-amine
CID 76759659
9-[(2R,3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-amine
CID 56634843
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-ol
CID 22885207
[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 169023865
(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol
CID 58319615
5-(6-aminopurin-9-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-ol
CID 19076332
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-diphosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174305704
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-methylphosphinic acid
CID 167019035
9-[(2R,3R,4R,5R)-3-(2-ethoxyethoxymethoxy)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-amine
CID 155196415
[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(propan-2-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-propan-2-ylphosphinic acid
CID 118053732

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(6-aminopurin-9-yl)-2-(methoxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-propan-2-ylphosphinic acid?
The IUPAC name of [(2R,5R)-5-(6-aminopurin-9-yl)-2-(methoxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-propan-2-ylphosphinic acid (CID 174019619) is [(2R,5R)-5-(6-aminopurin-9-yl)-2-(methoxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-propan-2-ylphosphinic acid.
What is the SMILES notation for [(2R,5R)-5-(6-aminopurin-9-yl)-2-(methoxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-propan-2-ylphosphinic acid?
The canonical SMILES for [(2R,5R)-5-(6-aminopurin-9-yl)-2-(methoxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-propan-2-ylphosphinic acid is C#CCOC1C(OP(=O)(O)C(C)C)[C@@H](COC)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of [(2R,5R)-5-(6-aminopurin-9-yl)-2-(methoxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-propan-2-ylphosphinic acid?
The InChIKey is JIAKHDLSKCMIMP-PKNZVCHQSA-N. The full InChI is InChI=1S/C17H24N5O6P/c1-5-6-26-14-13(28-29(23,24)10(2)3)11(7-25-4)27-17(14)22-9-21-12-15(18)19-8-20-16(12)22/h1,8-11,13-14,17H,6-7H2,2-4H3,(H,23,24)(H2,18,19,20)/t11-,13?,14?,17-/m1/s1.
What are the key properties of [(2R,5R)-5-(6-aminopurin-9-yl)-2-(methoxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-propan-2-ylphosphinic acid?
[(2R,5R)-5-(6-aminopurin-9-yl)-2-(methoxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-propan-2-ylphosphinic acid has a molecular weight of 425.38 g/mol, XLogP of 0.95, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(6-aminopurin-9-yl)-2-(methoxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-propan-2-ylphosphinic acid is sourced from PubChem (CID 174019619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).