4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-2-carbonitrile

C12H16N4O5 — CID 165180229

IUPAC4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-2-carbonitrile
SMILESCOc1cc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)nc(C#N)n1
InChIInChI=1S/C12H16N4O5/c1-20-10-2-8(15-9(3-13)16-10)14-6-5-21-7(4-17)12(19)11(6)18/h2,6-7,11-12,17-19H,4-5H2,1H3,(H,14,15,16)/t6-,7+,11+,12-/m0/s1
InChIKeyFOCNSWKEVSFXJD-QEPVFIOASA-N
MW296.28 g/mol
LogP-1.75
Rot. Bonds4

About 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-2-carbonitrile

4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-2-carbonitrile (PubChem CID 165180229) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-2-carbonitrile
PubChem CID165180229
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-2-carbonitrile
SMILESCOc1cc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)nc(C#N)n1
InChIInChI=1S/C12H16N4O5/c1-20-10-2-8(15-9(3-13)16-10)14-6-5-21-7(4-17)12(19)11(6)18/h2,6-7,11-12,17-19H,4-5H2,1H3,(H,14,15,16)/t6-,7+,11+,12-/m0/s1
InChIKeyFOCNSWKEVSFXJD-QEPVFIOASA-N
XLogP-1.75
TPSA140.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-1.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-2-carbonitrile with MolForge

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 165180122
trans-(1S,2S)-2-[(2-amino-6-propan-2-yloxypyrimidin-4-yl)amino]cyclohexan-1-ol
CID 50983066
N-[(3R,4S)-3-[2-(dimethylamino)ethoxy]oxan-4-yl]-2,6-dimethoxypyrimidin-4-amine
CID 164638728
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-(trifluoromethoxy)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167221620
5-[[6-Methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 175827982
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-methoxy-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 156818392
(2R,3R,4R,5S)-5-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 156818463
2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-ethoxypyrimidine-4-carbonitrile
CID 156818492
2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-4-carbonitrile
CID 156818517
(2R,3R,4R,5S)-5-[(2,6-dimethoxypyrimidin-4-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 165180166
(2R,3R,4R,5S)-5-[(4-chloro-6-ethoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 165180191
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-methoxypyrimidin-2-yl)amino]oxane-3,4-diol
CID 167408612

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-2-carbonitrile?
The IUPAC name of 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-2-carbonitrile (CID 165180229) is 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-2-carbonitrile?
The canonical SMILES for 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-2-carbonitrile is COc1cc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)nc(C#N)n1.
What is the InChIKey of 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-2-carbonitrile?
The InChIKey is FOCNSWKEVSFXJD-QEPVFIOASA-N. The full InChI is InChI=1S/C12H16N4O5/c1-20-10-2-8(15-9(3-13)16-10)14-6-5-21-7(4-17)12(19)11(6)18/h2,6-7,11-12,17-19H,4-5H2,1H3,(H,14,15,16)/t6-,7+,11+,12-/m0/s1.
What are the key properties of 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-2-carbonitrile?
4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-2-carbonitrile has a molecular weight of 296.28 g/mol, XLogP of -1.75, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxypyrimidine-2-carbonitrile is sourced from PubChem (CID 165180229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).