(2R,3R,4R,5R)-5-(hydroxymethyl)-2-(2-imino-6-methoxy-5H-purin-9-yl)-3-methyloxolane-3,4-diol

C12H17N5O5 — CID 91668372

IUPAC(2R,3R,4R,5R)-5-(hydroxymethyl)-2-(2-imino-6-methoxy-5H-purin-9-yl)-3-methyloxolane-3,4-diol
SMILES[H]/N=C1\N=C(OC)C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@@]3(C)O)C2=N1
InChIInChI=1S/C12H17N5O5/c1-12(20)7(19)5(3-18)22-10(12)17-4-14-6-8(17)15-11(13)16-9(6)21-2/h4-7,10,13,18-20H,3H2,1-2H3/b13-11-/t5-,6?,7-,10-,12-/m1/s1
InChIKeyUOXGHFYCPXJZRW-TWXYPASPSA-N
MW311.30 g/mol
LogP-2.08
Rot. Bonds2

About (2R,3R,4R,5R)-5-(hydroxymethyl)-2-(2-imino-6-methoxy-5H-purin-9-yl)-3-methyloxolane-3,4-diol

(2R,3R,4R,5R)-5-(hydroxymethyl)-2-(2-imino-6-methoxy-5H-purin-9-yl)-3-methyloxolane-3,4-diol (PubChem CID 91668372) has the molecular formula C12H17N5O5 and a molecular weight of 311.30 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-(hydroxymethyl)-2-(2-imino-6-methoxy-5H-purin-9-yl)-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-(hydroxymethyl)-2-(2-imino-6-methoxy-5H-purin-9-yl)-3-methyloxolane-3,4-diol
PubChem CID91668372
Molecular FormulaC12H17N5O5
Molecular Weight311.30 g/mol
Exact Mass311.12
IUPAC Name(2R,3R,4R,5R)-5-(hydroxymethyl)-2-(2-imino-6-methoxy-5H-purin-9-yl)-3-methyloxolane-3,4-diol
SMILES[H]/N=C1\N=C(OC)C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@@]3(C)O)C2=N1
InChIInChI=1S/C12H17N5O5/c1-12(20)7(19)5(3-18)22-10(12)17-4-14-6-8(17)15-11(13)16-9(6)21-2/h4-7,10,13,18-20H,3H2,1-2H3/b13-11-/t5-,6?,7-,10-,12-/m1/s1
InChIKeyUOXGHFYCPXJZRW-TWXYPASPSA-N
XLogP-2.08
TPSA143.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 5-2.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5H-purin-6-one
CID 156588757
(3R,4R,5R)-5-(hydroxymethyl)-2-(8-iodo-6-methoxy-2-methylpurin-9-yl)-3-methyloxolane-3,4-diol
CID 90163784
9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-imino-4,5-dihydro-3H-purin-6-one
CID 176536503
(2R,3S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58455338
(4R)-2-(4-amino-2-methylidenepyrimidin-3-ium-1-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58807999
(3R,4R,5R)-5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)-3-methyloxolane-3,4-diol
CID 46877246
5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]imidazole-4-carboxamide
CID 123674888
5-amino-2-[(3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,2,4-triazine-3-thione
CID 160605096
1-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one
CID 20810150
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-5H-purin-6-one;hydrate
CID 146674704
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidin-2-one
CID 121487046
(2R,3R,4R,5R)-5-(hydroxymethyl)-2-(12-methoxy-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-yl)-3-methyloxolane-3,4-diol
CID 140515314

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-(hydroxymethyl)-2-(2-imino-6-methoxy-5H-purin-9-yl)-3-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R)-5-(hydroxymethyl)-2-(2-imino-6-methoxy-5H-purin-9-yl)-3-methyloxolane-3,4-diol (CID 91668372) is (2R,3R,4R,5R)-5-(hydroxymethyl)-2-(2-imino-6-methoxy-5H-purin-9-yl)-3-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-5-(hydroxymethyl)-2-(2-imino-6-methoxy-5H-purin-9-yl)-3-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-5-(hydroxymethyl)-2-(2-imino-6-methoxy-5H-purin-9-yl)-3-methyloxolane-3,4-diol is [H]/N=C1\N=C(OC)C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@@]3(C)O)C2=N1.
What is the InChIKey of (2R,3R,4R,5R)-5-(hydroxymethyl)-2-(2-imino-6-methoxy-5H-purin-9-yl)-3-methyloxolane-3,4-diol?
The InChIKey is UOXGHFYCPXJZRW-TWXYPASPSA-N. The full InChI is InChI=1S/C12H17N5O5/c1-12(20)7(19)5(3-18)22-10(12)17-4-14-6-8(17)15-11(13)16-9(6)21-2/h4-7,10,13,18-20H,3H2,1-2H3/b13-11-/t5-,6?,7-,10-,12-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-(hydroxymethyl)-2-(2-imino-6-methoxy-5H-purin-9-yl)-3-methyloxolane-3,4-diol?
(2R,3R,4R,5R)-5-(hydroxymethyl)-2-(2-imino-6-methoxy-5H-purin-9-yl)-3-methyloxolane-3,4-diol has a molecular weight of 311.30 g/mol, XLogP of -2.08, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-(hydroxymethyl)-2-(2-imino-6-methoxy-5H-purin-9-yl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 91668372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).