(3R,4R,5R)-5-(hydroxymethyl)-2-[6-[methoxy(methyl)amino]purin-9-yl]-3-methyloxolane-3,4-diol

C13H19N5O5 — CID 46877227

IUPAC(3R,4R,5R)-5-(hydroxymethyl)-2-[6-[methoxy(methyl)amino]purin-9-yl]-3-methyloxolane-3,4-diol
SMILESCON(C)c1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C13H19N5O5/c1-13(21)9(20)7(4-19)23-12(13)18-6-16-8-10(17(2)22-3)14-5-15-11(8)18/h5-7,9,12,19-21H,4H2,1-3H3/t7-,9-,12?,13-/m1/s1
InChIKeyCRKMPGPXYPPOPS-ZFHOVDRXSA-N
MW325.33 g/mol
LogP-1.17
Rot. Bonds4

About (3R,4R,5R)-5-(hydroxymethyl)-2-[6-[methoxy(methyl)amino]purin-9-yl]-3-methyloxolane-3,4-diol

(3R,4R,5R)-5-(hydroxymethyl)-2-[6-[methoxy(methyl)amino]purin-9-yl]-3-methyloxolane-3,4-diol (PubChem CID 46877227) has the molecular formula C13H19N5O5 and a molecular weight of 325.33 g/mol. Its IUPAC name is (3R,4R,5R)-5-(hydroxymethyl)-2-[6-[methoxy(methyl)amino]purin-9-yl]-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5R)-5-(hydroxymethyl)-2-[6-[methoxy(methyl)amino]purin-9-yl]-3-methyloxolane-3,4-diol
PubChem CID46877227
Molecular FormulaC13H19N5O5
Molecular Weight325.33 g/mol
Exact Mass325.14
IUPAC Name(3R,4R,5R)-5-(hydroxymethyl)-2-[6-[methoxy(methyl)amino]purin-9-yl]-3-methyloxolane-3,4-diol
SMILESCON(C)c1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C13H19N5O5/c1-13(21)9(20)7(4-19)23-12(13)18-6-16-8-10(17(2)22-3)14-5-15-11(8)18/h5-7,9,12,19-21H,4H2,1-3H3/t7-,9-,12?,13-/m1/s1
InChIKeyCRKMPGPXYPPOPS-ZFHOVDRXSA-N
XLogP-1.17
TPSA125.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 5-1.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R)-2-[6-[bis(2-hydroxyethyl)amino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 5273504
(3R,4R,5R)-5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)-3-methyloxolane-3,4-diol
CID 46877246
N'-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide
CID 146798116
(2R,3R,4S,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methylpurin-9-yl)oxolane-3,4-diol
CID 58691067
(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 124554369
(2R,4S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 59998679
(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 122362415
(2S,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 162030901
2-[2-amino-6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 67431468
(3R,4R,5R)-2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 46876783
(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6-morpholin-4-ylpurin-9-yl)oxolane-3,4-diol
CID 5273495
(2R,3R,4R,5R)-2-[6-(2-hydroxyethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 5273501

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-5-(hydroxymethyl)-2-[6-[methoxy(methyl)amino]purin-9-yl]-3-methyloxolane-3,4-diol?
The IUPAC name of (3R,4R,5R)-5-(hydroxymethyl)-2-[6-[methoxy(methyl)amino]purin-9-yl]-3-methyloxolane-3,4-diol (CID 46877227) is (3R,4R,5R)-5-(hydroxymethyl)-2-[6-[methoxy(methyl)amino]purin-9-yl]-3-methyloxolane-3,4-diol.
What is the SMILES notation for (3R,4R,5R)-5-(hydroxymethyl)-2-[6-[methoxy(methyl)amino]purin-9-yl]-3-methyloxolane-3,4-diol?
The canonical SMILES for (3R,4R,5R)-5-(hydroxymethyl)-2-[6-[methoxy(methyl)amino]purin-9-yl]-3-methyloxolane-3,4-diol is CON(C)c1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of (3R,4R,5R)-5-(hydroxymethyl)-2-[6-[methoxy(methyl)amino]purin-9-yl]-3-methyloxolane-3,4-diol?
The InChIKey is CRKMPGPXYPPOPS-ZFHOVDRXSA-N. The full InChI is InChI=1S/C13H19N5O5/c1-13(21)9(20)7(4-19)23-12(13)18-6-16-8-10(17(2)22-3)14-5-15-11(8)18/h5-7,9,12,19-21H,4H2,1-3H3/t7-,9-,12?,13-/m1/s1.
What are the key properties of (3R,4R,5R)-5-(hydroxymethyl)-2-[6-[methoxy(methyl)amino]purin-9-yl]-3-methyloxolane-3,4-diol?
(3R,4R,5R)-5-(hydroxymethyl)-2-[6-[methoxy(methyl)amino]purin-9-yl]-3-methyloxolane-3,4-diol has a molecular weight of 325.33 g/mol, XLogP of -1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-5-(hydroxymethyl)-2-[6-[methoxy(methyl)amino]purin-9-yl]-3-methyloxolane-3,4-diol is sourced from PubChem (CID 46877227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).