(2R,3R,4S,5R,6R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbonitrile

C11H14N4O6 — CID 56930499

IUPAC(2R,3R,4S,5R,6R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbonitrile
SMILESN#C[C@]1(O)[C@H](O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O
InChIInChI=1S/C11H14N4O6/c12-4-11(20)7(17)5(3-16)21-9(8(11)18)15-2-1-6(13)14-10(15)19/h1-2,5,7-9,16-18,20H,3H2,(H2,13,14,19)/t5-,7-,8+,9-,11+/m1/s1
InChIKeyLGKSGCKKVYAHDQ-QPLYKKBVSA-N
MW298.26 g/mol
LogP-3.31
Rot. Bonds2

About (2R,3R,4S,5R,6R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbonitrile

(2R,3R,4S,5R,6R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbonitrile (PubChem CID 56930499) has the molecular formula C11H14N4O6 and a molecular weight of 298.26 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbonitrile
PubChem CID56930499
Molecular FormulaC11H14N4O6
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name(2R,3R,4S,5R,6R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbonitrile
SMILESN#C[C@]1(O)[C@H](O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O
InChIInChI=1S/C11H14N4O6/c12-4-11(20)7(17)5(3-16)21-9(8(11)18)15-2-1-6(13)14-10(15)19/h1-2,5,7-9,16-18,20H,3H2,(H2,13,14,19)/t5-,7-,8+,9-,11+/m1/s1
InChIKeyLGKSGCKKVYAHDQ-QPLYKKBVSA-N
XLogP-3.31
TPSA174.85 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 5-3.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile
CID 22875357
2-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid
CID 163137887
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2R,3R,4S)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 139195420
4-amino-1-[(3R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 155889313
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 23615336
sodium;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydride
CID 173204866
4-amino-1-[(2R,4R,5R)-3,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 54511500
4-amino-1-[(2R,3S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71209795
4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-3,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10848727

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbonitrile?
The IUPAC name of (2R,3R,4S,5R,6R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbonitrile (CID 56930499) is (2R,3R,4S,5R,6R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbonitrile.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbonitrile?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbonitrile is N#C[C@]1(O)[C@H](O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbonitrile?
The InChIKey is LGKSGCKKVYAHDQ-QPLYKKBVSA-N. The full InChI is InChI=1S/C11H14N4O6/c12-4-11(20)7(17)5(3-16)21-9(8(11)18)15-2-1-6(13)14-10(15)19/h1-2,5,7-9,16-18,20H,3H2,(H2,13,14,19)/t5-,7-,8+,9-,11+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbonitrile?
(2R,3R,4S,5R,6R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbonitrile has a molecular weight of 298.26 g/mol, XLogP of -3.31, 2 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbonitrile is sourced from PubChem (CID 56930499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).