N-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methyl]formamide

C12H16N6O5 — CID 170315037

IUPACN-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methyl]formamide
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](CNC=O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C12H16N6O5/c13-12-16-9-7(10(22)17-12)15-3-18(9)11-8(21)5(1-14-4-20)6(2-19)23-11/h3-6,8,11,19,21H,1-2H2,(H,14,20)(H3,13,16,17,22)/t5-,6-,8-,11-/m1/s1
InChIKeyPMFBWZKOSXUNEW-HUKYDQBMSA-N
MW324.30 g/mol
LogP-2.69
Rot. Bonds5

About N-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methyl]formamide

N-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methyl]formamide (PubChem CID 170315037) has the molecular formula C12H16N6O5 and a molecular weight of 324.30 g/mol. Its IUPAC name is N-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methyl]formamide.

Molecular Properties

Compound NameN-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methyl]formamide
PubChem CID170315037
Molecular FormulaC12H16N6O5
Molecular Weight324.30 g/mol
Exact Mass324.12
IUPAC NameN-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methyl]formamide
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](CNC=O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C12H16N6O5/c13-12-16-9-7(10(22)17-12)15-3-18(9)11-8(21)5(1-14-4-20)6(2-19)23-11/h3-6,8,11,19,21H,1-2H2,(H,14,20)(H3,13,16,17,22)/t5-,6-,8-,11-/m1/s1
InChIKeyPMFBWZKOSXUNEW-HUKYDQBMSA-N
XLogP-2.69
TPSA168.38 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 5-2.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928994
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
(2R,3S,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbaldehyde
CID 137148772
2-amino-9-[(2R,3R,4S,5S)-4-(azidomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928993
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-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-selanyloxolan-2-yl]-1H-purin-6-one
CID 158379218
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
bis(2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one);carbon monoxide;ruthenium(2+);dichloride
CID 135466942
selenoguanosine
CID 137242518
2-amino-9-[(2R,3S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136597893

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methyl]formamide?
The IUPAC name of N-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methyl]formamide (CID 170315037) is N-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methyl]formamide.
What is the SMILES notation for N-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methyl]formamide?
The canonical SMILES for N-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methyl]formamide is Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](CNC=O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of N-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methyl]formamide?
The InChIKey is PMFBWZKOSXUNEW-HUKYDQBMSA-N. The full InChI is InChI=1S/C12H16N6O5/c13-12-16-9-7(10(22)17-12)15-3-18(9)11-8(21)5(1-14-4-20)6(2-19)23-11/h3-6,8,11,19,21H,1-2H2,(H,14,20)(H3,13,16,17,22)/t5-,6-,8-,11-/m1/s1.
What are the key properties of N-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methyl]formamide?
N-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methyl]formamide has a molecular weight of 324.30 g/mol, XLogP of -2.69, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methyl]formamide is sourced from PubChem (CID 170315037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).