[(2S,4S)-4-(7-imino-2H-triazolo[4,5-d]pyrimidin-4-yl)-3-methylideneoxolan-2-yl]methanol

C10H12N6O2 — CID 136834159

IUPAC[(2S,4S)-4-(7-imino-2H-triazolo[4,5-d]pyrimidin-4-yl)-3-methylideneoxolan-2-yl]methanol
SMILES[H]/N=c1\ncn([C@@H]2CO[C@H](CO)C2=C)c2n[nH]nc12
InChIInChI=1S/C10H12N6O2/c1-5-6(3-18-7(5)2-17)16-4-12-9(11)8-10(16)14-15-13-8/h4,6-7,11,17H,1-3H2,(H,13,14,15)/b11-9-/t6-,7-/m1/s1
InChIKeyBWOPFRRGZZSWCY-KARNKZGOSA-N
MW248.25 g/mol
LogP-0.88
Rot. Bonds2

About [(2S,4S)-4-(7-imino-2H-triazolo[4,5-d]pyrimidin-4-yl)-3-methylideneoxolan-2-yl]methanol

[(2S,4S)-4-(7-imino-2H-triazolo[4,5-d]pyrimidin-4-yl)-3-methylideneoxolan-2-yl]methanol (PubChem CID 136834159) has the molecular formula C10H12N6O2 and a molecular weight of 248.25 g/mol. Its IUPAC name is [(2S,4S)-4-(7-imino-2H-triazolo[4,5-d]pyrimidin-4-yl)-3-methylideneoxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4S)-4-(7-imino-2H-triazolo[4,5-d]pyrimidin-4-yl)-3-methylideneoxolan-2-yl]methanol
PubChem CID136834159
Molecular FormulaC10H12N6O2
Molecular Weight248.25 g/mol
Exact Mass248.10
IUPAC Name[(2S,4S)-4-(7-imino-2H-triazolo[4,5-d]pyrimidin-4-yl)-3-methylideneoxolan-2-yl]methanol
SMILES[H]/N=c1\ncn([C@@H]2CO[C@H](CO)C2=C)c2n[nH]nc12
InChIInChI=1S/C10H12N6O2/c1-5-6(3-18-7(5)2-17)16-4-12-9(11)8-10(16)14-15-13-8/h4,6-7,11,17H,1-3H2,(H,13,14,15)/b11-9-/t6-,7-/m1/s1
InChIKeyBWOPFRRGZZSWCY-KARNKZGOSA-N
XLogP-0.88
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S,5R)-5-(hydroxymethyl)-4-methylideneoxolan-3-ol
CID 130992162
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-(7-imino-4-methyl-2H-pyrazolo[4,3-d]pyrimidin-3-yl)oxolane-3,4-diol
CID 135412760
[3-(6-aminopurin-9-yl)-2-methylidenecyclobutyl]methanol
CID 20846249
(2R,3S,5R)-2-(hydroxymethyl)-5-(6-imino-1-methylpurin-9-yl)oxolan-3-ol;hydroiodide
CID 160626765
(2R,3R,4S,5R)-2-(1-hydroxy-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 170990893
9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 136599044
trans-(1R,3R)-3-(6-imino-7H-purin-3-yl)cyclopentan-1-ol
CID 136679568
(10R,11S,12R,13S)-5-imino-15-oxa-2,3,6,8-tetrazatetracyclo[6.5.1.110,13.04,14]pentadeca-1(14),3,6-triene-11,12-diol
CID 135713086
9-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1H-purin-6-one
CID 135511845
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(6-imino-1-methylpurin-9-yl)oxolane-3,4-diol
CID 91746290
2-amino-9-[3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 137138622
(2R,3R,4S,5R)-2-(1-ethyl-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14825624

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-(7-imino-2H-triazolo[4,5-d]pyrimidin-4-yl)-3-methylideneoxolan-2-yl]methanol?
The IUPAC name of [(2S,4S)-4-(7-imino-2H-triazolo[4,5-d]pyrimidin-4-yl)-3-methylideneoxolan-2-yl]methanol (CID 136834159) is [(2S,4S)-4-(7-imino-2H-triazolo[4,5-d]pyrimidin-4-yl)-3-methylideneoxolan-2-yl]methanol.
What is the SMILES notation for [(2S,4S)-4-(7-imino-2H-triazolo[4,5-d]pyrimidin-4-yl)-3-methylideneoxolan-2-yl]methanol?
The canonical SMILES for [(2S,4S)-4-(7-imino-2H-triazolo[4,5-d]pyrimidin-4-yl)-3-methylideneoxolan-2-yl]methanol is [H]/N=c1\ncn([C@@H]2CO[C@H](CO)C2=C)c2n[nH]nc12.
What is the InChIKey of [(2S,4S)-4-(7-imino-2H-triazolo[4,5-d]pyrimidin-4-yl)-3-methylideneoxolan-2-yl]methanol?
The InChIKey is BWOPFRRGZZSWCY-KARNKZGOSA-N. The full InChI is InChI=1S/C10H12N6O2/c1-5-6(3-18-7(5)2-17)16-4-12-9(11)8-10(16)14-15-13-8/h4,6-7,11,17H,1-3H2,(H,13,14,15)/b11-9-/t6-,7-/m1/s1.
What are the key properties of [(2S,4S)-4-(7-imino-2H-triazolo[4,5-d]pyrimidin-4-yl)-3-methylideneoxolan-2-yl]methanol?
[(2S,4S)-4-(7-imino-2H-triazolo[4,5-d]pyrimidin-4-yl)-3-methylideneoxolan-2-yl]methanol has a molecular weight of 248.25 g/mol, XLogP of -0.88, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-(7-imino-2H-triazolo[4,5-d]pyrimidin-4-yl)-3-methylideneoxolan-2-yl]methanol is sourced from PubChem (CID 136834159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).