3-[2-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea

C26H36N16O12 — CID 54600687

IUPAC3-[2-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea
SMILESCN(N=O)C(=O)NCC(O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O.CN(N=O)C(=O)NCC(O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/2C13H18N8O6/c2*1-20(19-26)13(25)15-2-5(22)9-7(23)8(24)12(27-9)21-4-18-6-10(14)16-3-17-11(6)21/h2*3-5,7-9,12,22-24H,2H2,1H3,(H,15,25)(H2,14,16,17)
InChIKeyLOCKXLWHPHOTLU-UHFFFAOYSA-N
MW764.67 g/mol
LogP-4.58
Rot. Bonds10

About 3-[2-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea

3-[2-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea (PubChem CID 54600687) has the molecular formula C26H36N16O12 and a molecular weight of 764.67 g/mol. Its IUPAC name is 3-[2-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea.

Molecular Properties

Compound Name3-[2-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea
PubChem CID54600687
Molecular FormulaC26H36N16O12
Molecular Weight764.67 g/mol
Exact Mass764.27
IUPAC Name3-[2-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea
SMILESCN(N=O)C(=O)NCC(O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O.CN(N=O)C(=O)NCC(O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/2C13H18N8O6/c2*1-20(19-26)13(25)15-2-5(22)9-7(23)8(24)12(27-9)21-4-18-6-10(14)16-3-17-11(6)21/h2*3-5,7-9,12,22-24H,2H2,1H3,(H,15,25)(H2,14,16,17)
InChIKeyLOCKXLWHPHOTLU-UHFFFAOYSA-N
XLogP-4.58
TPSA402.62 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.67
LogP ≤ 5-4.58
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1S)-1-hydroxyethyl]oxolane-3,4-diol
CID 15612716
2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-N-prop-2-ynylacetamide
CID 88820554
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[hydroxy(methylselanyl)methyl]oxolane-3,4-diol
CID 90424594
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-sulfanylpropyl)oxolane-3,4-diol
CID 54190957
5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 72641180
2-[1-[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-methylamino]ethyl]guanidine
CID 66856589
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[bis(methylsulfanyl)methyl]oxolane-3,4-diol
CID 23253577
(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide
CID 21128963
prop-2-ynyl 2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetate
CID 57041525
2-[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide
CID 66601547
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[hydroxy(2-hydroxyethylsulfanyl)methyl]oxolane-3,4-diol
CID 102317448
(2S,3S,4S,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 7068779

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea?
The IUPAC name of 3-[2-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea (CID 54600687) is 3-[2-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea.
What is the SMILES notation for 3-[2-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea?
The canonical SMILES for 3-[2-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea is CN(N=O)C(=O)NCC(O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O.CN(N=O)C(=O)NCC(O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O.
What is the InChIKey of 3-[2-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea?
The InChIKey is LOCKXLWHPHOTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H18N8O6/c2*1-20(19-26)13(25)15-2-5(22)9-7(23)8(24)12(27-9)21-4-18-6-10(14)16-3-17-11(6)21/h2*3-5,7-9,12,22-24H,2H2,1H3,(H,15,25)(H2,14,16,17).
What are the key properties of 3-[2-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea?
3-[2-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea has a molecular weight of 764.67 g/mol, XLogP of -4.58, 10 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea is sourced from PubChem (CID 54600687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).