2-(hydroxymethyl)-5-(6-methylimino-4,5-dihydro-1H-purin-9-yl)oxolane-3,4-diol

C11H17N5O4 — CID 166776153

IUPAC2-(hydroxymethyl)-5-(6-methylimino-4,5-dihydro-1H-purin-9-yl)oxolane-3,4-diol
SMILESC/N=C1\NC=NC2C1N=CN2C1OC(CO)C(O)C1O
InChIInChI=1S/C11H17N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-8,10-11,17-19H,2H2,1H3,(H,12,13,14)
InChIKeyQRQHEUHYCZDLGH-UHFFFAOYSA-N
MW283.29 g/mol
LogP-2.88
Rot. Bonds2

About 2-(hydroxymethyl)-5-(6-methylimino-4,5-dihydro-1H-purin-9-yl)oxolane-3,4-diol

2-(hydroxymethyl)-5-(6-methylimino-4,5-dihydro-1H-purin-9-yl)oxolane-3,4-diol (PubChem CID 166776153) has the molecular formula C11H17N5O4 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-(6-methylimino-4,5-dihydro-1H-purin-9-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-(6-methylimino-4,5-dihydro-1H-purin-9-yl)oxolane-3,4-diol
PubChem CID166776153
Molecular FormulaC11H17N5O4
Molecular Weight283.29 g/mol
Exact Mass283.13
IUPAC Name2-(hydroxymethyl)-5-(6-methylimino-4,5-dihydro-1H-purin-9-yl)oxolane-3,4-diol
SMILESC/N=C1\NC=NC2C1N=CN2C1OC(CO)C(O)C1O
InChIInChI=1S/C11H17N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-8,10-11,17-19H,2H2,1H3,(H,12,13,14)
InChIKeyQRQHEUHYCZDLGH-UHFFFAOYSA-N
XLogP-2.88
TPSA122.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 5-2.88
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

(4S,5S)-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-dihydro-1H-purin-6-one
CID 124794322
(2R,5R)-2-(6-benzylimino-4,5-dihydro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 149021880
(2R,3R,4S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11254204
(2R,3S,4R)-2-(hydroxymethyl)-5-(6-methyl-6-sulfanyl-3H-purin-9-yl)oxolane-3,4-diol
CID 23616816
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one
CID 59649572
(3R,4S,5R)-2-(4-amino-2H-1,3,5-triazin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54568488
acetic acid;2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 23617674
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[3-(2H-tetrazol-5-yl)-1,2,4-triazol-1-yl]oxolane-3,4-diol
CID 22213612
(2R,5R)-2-[4-(1,3-benzodioxol-5-ylmethylimino)-3,4a,5,6,7,8a-hexahydropyrido[2,3-d]pyrimidin-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 163607581
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazol-5-one
CID 22214815
(2R,3R,4R,5R)-5-(2-amino-6-methyl-4,5-dihydropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 3006951
9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4,5-dihydro-1H-purin-6-one
CID 10130943

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-(6-methylimino-4,5-dihydro-1H-purin-9-yl)oxolane-3,4-diol?
The IUPAC name of 2-(hydroxymethyl)-5-(6-methylimino-4,5-dihydro-1H-purin-9-yl)oxolane-3,4-diol (CID 166776153) is 2-(hydroxymethyl)-5-(6-methylimino-4,5-dihydro-1H-purin-9-yl)oxolane-3,4-diol.
What is the SMILES notation for 2-(hydroxymethyl)-5-(6-methylimino-4,5-dihydro-1H-purin-9-yl)oxolane-3,4-diol?
The canonical SMILES for 2-(hydroxymethyl)-5-(6-methylimino-4,5-dihydro-1H-purin-9-yl)oxolane-3,4-diol is C/N=C1\NC=NC2C1N=CN2C1OC(CO)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-5-(6-methylimino-4,5-dihydro-1H-purin-9-yl)oxolane-3,4-diol?
The InChIKey is QRQHEUHYCZDLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-8,10-11,17-19H,2H2,1H3,(H,12,13,14).
What are the key properties of 2-(hydroxymethyl)-5-(6-methylimino-4,5-dihydro-1H-purin-9-yl)oxolane-3,4-diol?
2-(hydroxymethyl)-5-(6-methylimino-4,5-dihydro-1H-purin-9-yl)oxolane-3,4-diol has a molecular weight of 283.29 g/mol, XLogP of -2.88, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-(6-methylimino-4,5-dihydro-1H-purin-9-yl)oxolane-3,4-diol is sourced from PubChem (CID 166776153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).