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

C11H16ClN3O5 — CID 156818463

IUPAC(2R,3R,4R,5S)-5-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
SMILESCOc1cc(Cl)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C11H16ClN3O5/c1-19-8-2-7(12)14-11(15-8)13-5-4-20-6(3-16)10(18)9(5)17/h2,5-6,9-10,16-18H,3-4H2,1H3,(H,13,14,15)/t5-,6+,9+,10-/m0/s1
InChIKeyYMKFWHDCZPZJBA-ZRVLKLQWSA-N
MW305.72 g/mol
LogP-0.97
Rot. Bonds4

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

(2R,3R,4R,5S)-5-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 156818463) has the molecular formula C11H16ClN3O5 and a molecular weight of 305.72 g/mol. Its IUPAC name is (2R,3R,4R,5S)-5-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-5-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID156818463
Molecular FormulaC11H16ClN3O5
Molecular Weight305.72 g/mol
Exact Mass305.08
IUPAC Name(2R,3R,4R,5S)-5-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
SMILESCOc1cc(Cl)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C11H16ClN3O5/c1-19-8-2-7(12)14-11(15-8)13-5-4-20-6(3-16)10(18)9(5)17/h2,5-6,9-10,16-18H,3-4H2,1H3,(H,13,14,15)/t5-,6+,9+,10-/m0/s1
InChIKeyYMKFWHDCZPZJBA-ZRVLKLQWSA-N
XLogP-0.97
TPSA116.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 5-0.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-5-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-5-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol (CID 156818463) is (2R,3R,4R,5S)-5-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-5-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-5-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol is COc1cc(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-methoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is YMKFWHDCZPZJBA-ZRVLKLQWSA-N. The full InChI is InChI=1S/C11H16ClN3O5/c1-19-8-2-7(12)14-11(15-8)13-5-4-20-6(3-16)10(18)9(5)17/h2,5-6,9-10,16-18H,3-4H2,1H3,(H,13,14,15)/t5-,6+,9+,10-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-5-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
(2R,3R,4R,5S)-5-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 305.72 g/mol, XLogP of -0.97, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-5-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 156818463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).