(2R,3R,4S,5S)-2-(6-imino-3-methyl-4,5-dihydropurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol

C11H17N5O3S — CID 90862369

IUPAC(2R,3R,4S,5S)-2-(6-imino-3-methyl-4,5-dihydropurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
SMILES[H]/N=C1\N=CN(C)C2C1N=CN2[C@@H]1O[C@H](CS)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H17N5O3S/c1-15-3-14-9(12)6-10(15)16(4-13-6)11-8(18)7(17)5(2-20)19-11/h3-8,10-12,17-18,20H,2H2,1H3/b12-9-/t5-,6?,7-,8-,10?,11-/m1/s1
InChIKeyKROQWOLYQBDDLS-SPNOGBGCSA-N
MW299.36 g/mol
LogP-1.65
Rot. Bonds2

About (2R,3R,4S,5S)-2-(6-imino-3-methyl-4,5-dihydropurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol

(2R,3R,4S,5S)-2-(6-imino-3-methyl-4,5-dihydropurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol (PubChem CID 90862369) has the molecular formula C11H17N5O3S and a molecular weight of 299.36 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(6-imino-3-methyl-4,5-dihydropurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(6-imino-3-methyl-4,5-dihydropurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
PubChem CID90862369
Molecular FormulaC11H17N5O3S
Molecular Weight299.36 g/mol
Exact Mass299.11
IUPAC Name(2R,3R,4S,5S)-2-(6-imino-3-methyl-4,5-dihydropurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
SMILES[H]/N=C1\N=CN(C)C2C1N=CN2[C@@H]1O[C@H](CS)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H17N5O3S/c1-15-3-14-9(12)6-10(15)16(4-13-6)11-8(18)7(17)5(2-20)19-11/h3-8,10-12,17-18,20H,2H2,1H3/b12-9-/t5-,6?,7-,8-,10?,11-/m1/s1
InChIKeyKROQWOLYQBDDLS-SPNOGBGCSA-N
XLogP-1.65
TPSA104.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 5-1.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(6-imino-3-methyl-4,5-dihydropurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(6-imino-3-methyl-4,5-dihydropurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol (CID 90862369) is (2R,3R,4S,5S)-2-(6-imino-3-methyl-4,5-dihydropurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(6-imino-3-methyl-4,5-dihydropurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(6-imino-3-methyl-4,5-dihydropurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol is [H]/N=C1\N=CN(C)C2C1N=CN2[C@@H]1O[C@H](CS)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-(6-imino-3-methyl-4,5-dihydropurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol?
The InChIKey is KROQWOLYQBDDLS-SPNOGBGCSA-N. The full InChI is InChI=1S/C11H17N5O3S/c1-15-3-14-9(12)6-10(15)16(4-13-6)11-8(18)7(17)5(2-20)19-11/h3-8,10-12,17-18,20H,2H2,1H3/b12-9-/t5-,6?,7-,8-,10?,11-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-(6-imino-3-methyl-4,5-dihydropurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol?
(2R,3R,4S,5S)-2-(6-imino-3-methyl-4,5-dihydropurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol has a molecular weight of 299.36 g/mol, XLogP of -1.65, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(6-imino-3-methyl-4,5-dihydropurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 90862369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).