2-amino-9-[(2S,3R,6R)-6-di(propan-2-yloxy)phosphoryl-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-1H-purin-6-one

C17H26N5O6P — CID 135515185

IUPAC2-amino-9-[(2S,3R,6R)-6-di(propan-2-yloxy)phosphoryl-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-1H-purin-6-one
SMILESCC(C)OP(=O)(OC(C)C)[C@@H]1C=C[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](CO)O1
InChIInChI=1S/C17H26N5O6P/c1-9(2)27-29(25,28-10(3)4)13-6-5-11(12(7-23)26-13)22-8-19-14-15(22)20-17(18)21-16(14)24/h5-6,8-13,23H,7H2,1-4H3,(H3,18,20,21,24)/t11-,12-,13-/m1/s1
InChIKeyNPJSLILVWZUFPG-JHJVBQTASA-N
MW427.40 g/mol
LogP1.56
Rot. Bonds7

About 2-amino-9-[(2S,3R,6R)-6-di(propan-2-yloxy)phosphoryl-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-1H-purin-6-one

2-amino-9-[(2S,3R,6R)-6-di(propan-2-yloxy)phosphoryl-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-1H-purin-6-one (PubChem CID 135515185) has the molecular formula C17H26N5O6P and a molecular weight of 427.40 g/mol. Its IUPAC name is 2-amino-9-[(2S,3R,6R)-6-di(propan-2-yloxy)phosphoryl-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2S,3R,6R)-6-di(propan-2-yloxy)phosphoryl-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-1H-purin-6-one
PubChem CID135515185
Molecular FormulaC17H26N5O6P
Molecular Weight427.40 g/mol
Exact Mass427.16
IUPAC Name2-amino-9-[(2S,3R,6R)-6-di(propan-2-yloxy)phosphoryl-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-1H-purin-6-one
SMILESCC(C)OP(=O)(OC(C)C)[C@@H]1C=C[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](CO)O1
InChIInChI=1S/C17H26N5O6P/c1-9(2)27-29(25,28-10(3)4)13-6-5-11(12(7-23)26-13)22-8-19-14-15(22)20-17(18)21-16(14)24/h5-6,8-13,23H,7H2,1-4H3,(H3,18,20,21,24)/t11-,12-,13-/m1/s1
InChIKeyNPJSLILVWZUFPG-JHJVBQTASA-N
XLogP1.56
TPSA154.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[(2S,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 135418169
2-amino-9-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 137067944
2-amino-9-[(5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1H-purin-6-one
CID 137240768
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid
CID 161404625
2-[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanenitrile
CID 173247075
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135398727
2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136931549
CID 137179828
CID 137179828
Guanosine-3'-monophosphate disodium
CID 170847403
[(3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135625234
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 137128754

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2S,3R,6R)-6-di(propan-2-yloxy)phosphoryl-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2S,3R,6R)-6-di(propan-2-yloxy)phosphoryl-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-1H-purin-6-one (CID 135515185) is 2-amino-9-[(2S,3R,6R)-6-di(propan-2-yloxy)phosphoryl-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2S,3R,6R)-6-di(propan-2-yloxy)phosphoryl-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2S,3R,6R)-6-di(propan-2-yloxy)phosphoryl-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-1H-purin-6-one is CC(C)OP(=O)(OC(C)C)[C@@H]1C=C[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](CO)O1.
What is the InChIKey of 2-amino-9-[(2S,3R,6R)-6-di(propan-2-yloxy)phosphoryl-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-1H-purin-6-one?
The InChIKey is NPJSLILVWZUFPG-JHJVBQTASA-N. The full InChI is InChI=1S/C17H26N5O6P/c1-9(2)27-29(25,28-10(3)4)13-6-5-11(12(7-23)26-13)22-8-19-14-15(22)20-17(18)21-16(14)24/h5-6,8-13,23H,7H2,1-4H3,(H3,18,20,21,24)/t11-,12-,13-/m1/s1.
What are the key properties of 2-amino-9-[(2S,3R,6R)-6-di(propan-2-yloxy)phosphoryl-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-1H-purin-6-one?
2-amino-9-[(2S,3R,6R)-6-di(propan-2-yloxy)phosphoryl-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-1H-purin-6-one has a molecular weight of 427.40 g/mol, XLogP of 1.56, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2S,3R,6R)-6-di(propan-2-yloxy)phosphoryl-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-1H-purin-6-one is sourced from PubChem (CID 135515185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).