(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile

C11H14N4O4 — CID 68993057

IUPAC(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile
SMILESCC1C(O)[C@@](C#N)(CO)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C11H14N4O4/c1-6-8(17)11(4-12,5-16)19-9(6)15-3-2-7(13)14-10(15)18/h2-3,6,8-9,16-17H,5H2,1H3,(H2,13,14,18)/t6?,8?,9-,11-/m1/s1
InChIKeySXEVKURWLHASPU-PGJAGRTPSA-N
MW266.26 g/mol
LogP-1.39
Rot. Bonds2

About (2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile

(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile (PubChem CID 68993057) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is (2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile.

Molecular Properties

Compound Name(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile
PubChem CID68993057
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Name(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile
SMILESCC1C(O)[C@@](C#N)(CO)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C11H14N4O4/c1-6-8(17)11(4-12,5-16)19-9(6)15-3-2-7(13)14-10(15)18/h2-3,6,8-9,16-17H,5H2,1H3,(H2,13,14,18)/t6?,8?,9-,11-/m1/s1
InChIKeySXEVKURWLHASPU-PGJAGRTPSA-N
XLogP-1.39
TPSA134.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 5-1.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-1-[5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58013879
4-amino-1-[(2R,3R,4S,5R)-5-ethyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 163968388
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-5-prop-1-ynyloxolan-2-yl]pyrimidin-2-one
CID 22677598
4-amino-1-[5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677587
4-amino-1-[(2R,3R,4S,5R)-5-but-1-ynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23519646
4-amino-1-[(2R,3R,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 59989916
4-amino-1-[(3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58013899
4-amino-1-[(2R,3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 71503374
4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677597
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidin-2-one
CID 67142242
4-amino-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidin-2-one
CID 67142243
(2R,3R,4S,5R,6R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbonitrile
CID 56930499

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile?
The IUPAC name of (2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile (CID 68993057) is (2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile.
What is the SMILES notation for (2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile?
The canonical SMILES for (2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile is CC1C(O)[C@@](C#N)(CO)O[C@H]1n1ccc(N)nc1=O.
What is the InChIKey of (2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile?
The InChIKey is SXEVKURWLHASPU-PGJAGRTPSA-N. The full InChI is InChI=1S/C11H14N4O4/c1-6-8(17)11(4-12,5-16)19-9(6)15-3-2-7(13)14-10(15)18/h2-3,6,8-9,16-17H,5H2,1H3,(H2,13,14,18)/t6?,8?,9-,11-/m1/s1.
What are the key properties of (2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile?
(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile has a molecular weight of 266.26 g/mol, XLogP of -1.39, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile is sourced from PubChem (CID 68993057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).