2-amino-9-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one

C14H21FN5O3P — CID 136643135

IUPAC2-amino-9-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one
SMILESC=P(C)(C)CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](F)[C@@H]1O
InChIInChI=1S/C14H21FN5O3P/c1-24(2,3)5-4-7-10(21)8(15)13(23-7)20-6-17-9-11(20)18-14(16)19-12(9)22/h6-8,10,13,21H,1,4-5H2,2-3H3,(H3,16,18,19,22)/t7-,8-,10-,13-/m1/s1
InChIKeyLZUVUXWITSSFEV-ISDYYCSASA-N
MW357.33 g/mol
LogP0.40
Rot. Bonds4

About 2-amino-9-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 136643135) has the molecular formula C14H21FN5O3P and a molecular weight of 357.33 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one
PubChem CID136643135
Molecular FormulaC14H21FN5O3P
Molecular Weight357.33 g/mol
Exact Mass357.14
IUPAC Name2-amino-9-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one
SMILESC=P(C)(C)CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](F)[C@@H]1O
InChIInChI=1S/C14H21FN5O3P/c1-24(2,3)5-4-7-10(21)8(15)13(23-7)20-6-17-9-11(20)18-14(16)19-12(9)22/h6-8,10,13,21H,1,4-5H2,2-3H3,(H3,16,18,19,22)/t7-,8-,10-,13-/m1/s1
InChIKeyLZUVUXWITSSFEV-ISDYYCSASA-N
XLogP0.40
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-amino-9-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135616173
2-amino-9-[(3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135625251
2-amino-9-[3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;methane
CID 158119606
2-amino-9-(3,4-dihydroxy-5-propyloxolan-2-yl)-1H-purin-6-one
CID 137081388
2-(dimethylamino)-9-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 137213288
9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one
CID 136509460
2-(dimethylamino)-9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136504383
(3R,4R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-fluorooxolan-3-ol
CID 129128392
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 137067944
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,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]-1H-purin-6-one
CID 165069424

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one (CID 136643135) is 2-amino-9-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one is C=P(C)(C)CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](F)[C@@H]1O.
What is the InChIKey of 2-amino-9-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one?
The InChIKey is LZUVUXWITSSFEV-ISDYYCSASA-N. The full InChI is InChI=1S/C14H21FN5O3P/c1-24(2,3)5-4-7-10(21)8(15)13(23-7)20-6-17-9-11(20)18-14(16)19-12(9)22/h6-8,10,13,21H,1,4-5H2,2-3H3,(H3,16,18,19,22)/t7-,8-,10-,13-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 357.33 g/mol, XLogP of 0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 136643135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).