2-amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methanol

C21H27FN10O5 — CID 136603529

IUPAC2-amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methanol
SMILESNc1nc2c(ncn2[C@@H]2C[C@H](CO)[C@H]2CO)c(=O)[nH]1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@@H]1F
InChIInChI=1S/C11H15N5O3.C10H12FN5O2/c12-11-14-9-8(10(19)15-11)13-4-16(9)7-1-5(2-17)6(7)3-18;11-6-1-5(2-17)18-10(6)16-4-15-7-8(12)13-3-14-9(7)16/h4-7,17-18H,1-3H2,(H3,12,14,15,19);3-6,10,17H,1-2H2,(H2,12,13,14)/t5-,6-,7-;5-,6-,10+/m10/s1
InChIKeyUSUJISOOPIQXAX-BXZMYOTESA-N
MW518.51 g/mol
LogP-1.11
Rot. Bonds5

About 2-amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methanol

2-amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methanol (PubChem CID 136603529) has the molecular formula C21H27FN10O5 and a molecular weight of 518.51 g/mol. Its IUPAC name is 2-amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methanol.

Molecular Properties

Compound Name2-amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methanol
PubChem CID136603529
Molecular FormulaC21H27FN10O5
Molecular Weight518.51 g/mol
Exact Mass518.21
IUPAC Name2-amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methanol
SMILESNc1nc2c(ncn2[C@@H]2C[C@H](CO)[C@H]2CO)c(=O)[nH]1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@@H]1F
InChIInChI=1S/C11H15N5O3.C10H12FN5O2/c12-11-14-9-8(10(19)15-11)13-4-16(9)7-1-5(2-17)6(7)3-18;11-6-1-5(2-17)18-10(6)16-4-15-7-8(12)13-3-14-9(7)16/h4-7,17-18H,1-3H2,(H3,12,14,15,19);3-6,10,17H,1-2H2,(H2,12,13,14)/t5-,6-,7-;5-,6-,10+/m10/s1
InChIKeyUSUJISOOPIQXAX-BXZMYOTESA-N
XLogP-1.11
TPSA229.13 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500518.51
LogP ≤ 5-1.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 2-amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methanol with MolForge

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Related Compounds

2-amino-9-[(2S,3S,5R)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135499692
2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;phosphoric acid
CID 173009169
[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methanol
CID 10562568
2-[(2R,3R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]ethanethiolate
CID 142535862
2-amino-9-[(1S,2S,3S,4S)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 135845086
[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluorooxolan-2-yl]methanol
CID 57008167
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);bis(9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one)
CID 173295740
[(2R,3S,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 149266210
[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3-deuterio-4-fluorooxolan-2-yl]methanol
CID 10858004
2-amino-9-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 136880790
[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-3-(hydroxymethyl)cyclopentyl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 163640458
2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3,12-diphosphoniatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 166729987

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methanol?
The IUPAC name of 2-amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methanol (CID 136603529) is 2-amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methanol.
What is the SMILES notation for 2-amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methanol?
The canonical SMILES for 2-amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methanol is Nc1nc2c(ncn2[C@@H]2C[C@H](CO)[C@H]2CO)c(=O)[nH]1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@@H]1F.
What is the InChIKey of 2-amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methanol?
The InChIKey is USUJISOOPIQXAX-BXZMYOTESA-N. The full InChI is InChI=1S/C11H15N5O3.C10H12FN5O2/c12-11-14-9-8(10(19)15-11)13-4-16(9)7-1-5(2-17)6(7)3-18;11-6-1-5(2-17)18-10(6)16-4-15-7-8(12)13-3-14-9(7)16/h4-7,17-18H,1-3H2,(H3,12,14,15,19);3-6,10,17H,1-2H2,(H2,12,13,14)/t5-,6-,7-;5-,6-,10+/m10/s1.
What are the key properties of 2-amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methanol?
2-amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methanol has a molecular weight of 518.51 g/mol, XLogP of -1.11, 5 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methanol is sourced from PubChem (CID 136603529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).