methyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]carbamate

C13H17N5O7 — CID 23253560

IUPACmethyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]carbamate
SMILESCOC(=O)Nc1nc(OC)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C13H17N5O7/c1-23-10-6-9(15-12(16-10)17-13(22)24-2)18(4-14-6)11-8(21)7(20)5(3-19)25-11/h4-5,7-8,11,19-21H,3H2,1-2H3,(H,15,16,17,22)/t5-,7-,8-,11-/m1/s1
InChIKeyXLKRMNIYRKGERU-IOSLPCCCSA-N
MW355.31 g/mol
LogP-1.38
Rot. Bonds4

About methyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]carbamate

methyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]carbamate (PubChem CID 23253560) has the molecular formula C13H17N5O7 and a molecular weight of 355.31 g/mol. Its IUPAC name is methyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]carbamate
PubChem CID23253560
Molecular FormulaC13H17N5O7
Molecular Weight355.31 g/mol
Exact Mass355.11
IUPAC Namemethyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]carbamate
SMILESCOC(=O)Nc1nc(OC)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C13H17N5O7/c1-23-10-6-9(15-12(16-10)17-13(22)24-2)18(4-14-6)11-8(21)7(20)5(3-19)25-11/h4-5,7-8,11,19-21H,3H2,1-2H3,(H,15,16,17,22)/t5-,7-,8-,11-/m1/s1
InChIKeyXLKRMNIYRKGERU-IOSLPCCCSA-N
XLogP-1.38
TPSA161.08 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.31
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]carbamate with MolForge

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Related Compounds

(2R,4R,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59824768
N'-[9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]-N,N-dimethylmethanimidamide
CID 158729729
4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]oxybutyl nitrate
CID 177420134
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572
(2R,5R,6R)-2-(2-amino-6-methoxypurin-9-yl)-6-(hydroxymethyl)oxane-3,5-diol
CID 148902630
methyl 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylimidazo[4,5-b]pyridine-7-carboxylate
CID 164669102
(2R,3R,4S,5R)-2-[2,6-bis(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121008398
(2R,3R,4S,5R)-2-[2,6-bis(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11623772
N-[6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-2-yl]-2-methylpropanamide
CID 90477183
(2R,3R,4S,5R)-2-[2-amino-6-(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11702106

Frequently Asked Questions

What is the IUPAC name of methyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]carbamate?
The IUPAC name of methyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]carbamate (CID 23253560) is methyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]carbamate.
What is the SMILES notation for methyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]carbamate?
The canonical SMILES for methyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]carbamate is COC(=O)Nc1nc(OC)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of methyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]carbamate?
The InChIKey is XLKRMNIYRKGERU-IOSLPCCCSA-N. The full InChI is InChI=1S/C13H17N5O7/c1-23-10-6-9(15-12(16-10)17-13(22)24-2)18(4-14-6)11-8(21)7(20)5(3-19)25-11/h4-5,7-8,11,19-21H,3H2,1-2H3,(H,15,16,17,22)/t5-,7-,8-,11-/m1/s1.
What are the key properties of methyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]carbamate?
methyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]carbamate has a molecular weight of 355.31 g/mol, XLogP of -1.38, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]carbamate is sourced from PubChem (CID 23253560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).