N-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-2-yl]formamide

C12H16N6O5 — CID 175705438

IUPACN-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-2-yl]formamide
SMILESCNc1ncnc2c1ncn2[C@]1(NC=O)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H16N6O5/c1-13-10-7-11(15-3-14-10)18(4-16-7)12(17-5-20)9(22)8(21)6(2-19)23-12/h3-6,8-9,19,21-22H,2H2,1H3,(H,17,20)(H,13,14,15)/t6-,8-,9-,12+/m1/s1
InChIKeyGQLDJXCXLNWBSD-PPSWKLDYSA-N
MW324.30 g/mol
LogP-2.66
Rot. Bonds5

About N-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-2-yl]formamide

N-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-2-yl]formamide (PubChem CID 175705438) has the molecular formula C12H16N6O5 and a molecular weight of 324.30 g/mol. Its IUPAC name is N-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-2-yl]formamide.

Molecular Properties

Compound NameN-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-2-yl]formamide
PubChem CID175705438
Molecular FormulaC12H16N6O5
Molecular Weight324.30 g/mol
Exact Mass324.12
IUPAC NameN-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-2-yl]formamide
SMILESCNc1ncnc2c1ncn2[C@]1(NC=O)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H16N6O5/c1-13-10-7-11(15-3-14-10)18(4-16-7)12(17-5-20)9(22)8(21)6(2-19)23-12/h3-6,8-9,19,21-22H,2H2,1H3,(H,17,20)(H,13,14,15)/t6-,8-,9-,12+/m1/s1
InChIKeyGQLDJXCXLNWBSD-PPSWKLDYSA-N
XLogP-2.66
TPSA154.65 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 5-2.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
tetrasodium;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tetranitrite
CID 24832760
(2R,3S,5R)-5-deuterio-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 171484455
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 126731683
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 68646354
(2R,3R,4S,5R)-2-benzyl-2-[6-(hydroxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 141398371
N-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-3-carboxamide
CID 67710729
(2R,3R,4R,5R)-3-(fluoromethyl)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 24885223
(3R,4S,5R)-5-(hydroxymethyl)-2-methyl-2-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 46873930
(2S,3R,4S,5R)-2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)-2-[6-(pyrimidin-2-ylamino)purin-9-yl]oxolane-3,4-diol
CID 139946348
(2R,3S,5S)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxan-3-ol
CID 10612692
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67570457

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-2-yl]formamide?
The IUPAC name of N-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-2-yl]formamide (CID 175705438) is N-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-2-yl]formamide.
What is the SMILES notation for N-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-2-yl]formamide?
The canonical SMILES for N-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-2-yl]formamide is CNc1ncnc2c1ncn2[C@]1(NC=O)O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of N-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-2-yl]formamide?
The InChIKey is GQLDJXCXLNWBSD-PPSWKLDYSA-N. The full InChI is InChI=1S/C12H16N6O5/c1-13-10-7-11(15-3-14-10)18(4-16-7)12(17-5-20)9(22)8(21)6(2-19)23-12/h3-6,8-9,19,21-22H,2H2,1H3,(H,17,20)(H,13,14,15)/t6-,8-,9-,12+/m1/s1.
What are the key properties of N-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-2-yl]formamide?
N-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-2-yl]formamide has a molecular weight of 324.30 g/mol, XLogP of -2.66, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-2-yl]formamide is sourced from PubChem (CID 175705438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).