(2R,3R,4R,5S)-5-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol

C11H16ClN3O4 — CID 174153965

IUPAC(2R,3R,4R,5S)-5-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
SMILESCc1cc(Cl)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C11H16ClN3O4/c1-5-2-8(12)15-11(13-5)14-6-4-19-7(3-16)10(18)9(6)17/h2,6-7,9-10,16-18H,3-4H2,1H3,(H,13,14,15)/t6-,7+,9+,10-/m0/s1
InChIKeyGTABDNQVTFDIMT-WDQPUEAGSA-N
MW289.72 g/mol
LogP-0.67
Rot. Bonds3

About (2R,3R,4R,5S)-5-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol

(2R,3R,4R,5S)-5-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 174153965) has the molecular formula C11H16ClN3O4 and a molecular weight of 289.72 g/mol. Its IUPAC name is (2R,3R,4R,5S)-5-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-5-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID174153965
Molecular FormulaC11H16ClN3O4
Molecular Weight289.72 g/mol
Exact Mass289.08
IUPAC Name(2R,3R,4R,5S)-5-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
SMILESCc1cc(Cl)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C11H16ClN3O4/c1-5-2-8(12)15-11(13-5)14-6-4-19-7(3-16)10(18)9(6)17/h2,6-7,9-10,16-18H,3-4H2,1H3,(H,13,14,15)/t6-,7+,9+,10-/m0/s1
InChIKeyGTABDNQVTFDIMT-WDQPUEAGSA-N
XLogP-0.67
TPSA107.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-5-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-5-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol (CID 174153965) is (2R,3R,4R,5S)-5-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-5-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-5-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol is Cc1cc(Cl)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of (2R,3R,4R,5S)-5-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is GTABDNQVTFDIMT-WDQPUEAGSA-N. The full InChI is InChI=1S/C11H16ClN3O4/c1-5-2-8(12)15-11(13-5)14-6-4-19-7(3-16)10(18)9(6)17/h2,6-7,9-10,16-18H,3-4H2,1H3,(H,13,14,15)/t6-,7+,9+,10-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-5-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
(2R,3R,4R,5S)-5-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 289.72 g/mol, XLogP of -0.67, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-5-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 174153965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).