methyl 4-chloro-6-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidine-5-carboxylate

C11H14ClN3O6 — CID 10064578

IUPACmethyl 4-chloro-6-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(Cl)ncnc1N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H14ClN3O6/c1-20-11(19)5-8(12)13-3-14-9(5)15-10-7(18)6(17)4(2-16)21-10/h3-4,6-7,10,16-18H,2H2,1H3,(H,13,14,15)/t4-,6-,7-,10-/m1/s1
InChIKeyFPYPCUGENCVQAW-KQYNXXCUSA-N
MW319.70 g/mol
LogP-1.23
Rot. Bonds4

About methyl 4-chloro-6-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidine-5-carboxylate

methyl 4-chloro-6-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidine-5-carboxylate (PubChem CID 10064578) has the molecular formula C11H14ClN3O6 and a molecular weight of 319.70 g/mol. Its IUPAC name is methyl 4-chloro-6-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-6-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidine-5-carboxylate
PubChem CID10064578
Molecular FormulaC11H14ClN3O6
Molecular Weight319.70 g/mol
Exact Mass319.06
IUPAC Namemethyl 4-chloro-6-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(Cl)ncnc1N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H14ClN3O6/c1-20-11(19)5-8(12)13-3-14-9(5)15-10-7(18)6(17)4(2-16)21-10/h3-4,6-7,10,16-18H,2H2,1H3,(H,13,14,15)/t4-,6-,7-,10-/m1/s1
InChIKeyFPYPCUGENCVQAW-KQYNXXCUSA-N
XLogP-1.23
TPSA134.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.70
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-6-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-chloro-6-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidine-5-carboxylate (CID 10064578) is methyl 4-chloro-6-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-6-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-chloro-6-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidine-5-carboxylate is COC(=O)c1c(Cl)ncnc1N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of methyl 4-chloro-6-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidine-5-carboxylate?
The InChIKey is FPYPCUGENCVQAW-KQYNXXCUSA-N. The full InChI is InChI=1S/C11H14ClN3O6/c1-20-11(19)5-8(12)13-3-14-9(5)15-10-7(18)6(17)4(2-16)21-10/h3-4,6-7,10,16-18H,2H2,1H3,(H,13,14,15)/t4-,6-,7-,10-/m1/s1.
What are the key properties of methyl 4-chloro-6-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidine-5-carboxylate?
methyl 4-chloro-6-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidine-5-carboxylate has a molecular weight of 319.70 g/mol, XLogP of -1.23, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-6-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 10064578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).