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

C13H18N4O5 — CID 156818472

IUPAC4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]-6-methoxypyrimidine-2-carbonitrile
SMILESCOc1cc(N(C)[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)nc(C#N)n1
InChIInChI=1S/C13H18N4O5/c1-17(7-6-22-8(5-18)13(20)12(7)19)10-3-11(21-2)16-9(4-14)15-10/h3,7-8,12-13,18-20H,5-6H2,1-2H3/t7-,8+,12+,13-/m0/s1
InChIKeyQTMGGMRSPMQSEL-NRCRGUPPSA-N
MW310.31 g/mol
LogP-1.73
Rot. Bonds4

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

4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]-6-methoxypyrimidine-2-carbonitrile (PubChem CID 156818472) has the molecular formula C13H18N4O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]-6-methoxypyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]-6-methoxypyrimidine-2-carbonitrile
PubChem CID156818472
Molecular FormulaC13H18N4O5
Molecular Weight310.31 g/mol
Exact Mass310.13
IUPAC Name4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]-6-methoxypyrimidine-2-carbonitrile
SMILESCOc1cc(N(C)[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)nc(C#N)n1
InChIInChI=1S/C13H18N4O5/c1-17(7-6-22-8(5-18)13(20)12(7)19)10-3-11(21-2)16-9(4-14)15-10/h3,7-8,12-13,18-20H,5-6H2,1-2H3/t7-,8+,12+,13-/m0/s1
InChIKeyQTMGGMRSPMQSEL-NRCRGUPPSA-N
XLogP-1.73
TPSA131.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 5-1.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]-6-methoxypyrimidine-2-carbonitrile?
The IUPAC name of 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]-6-methoxypyrimidine-2-carbonitrile (CID 156818472) is 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]-6-methoxypyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]-6-methoxypyrimidine-2-carbonitrile?
The canonical SMILES for 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]-6-methoxypyrimidine-2-carbonitrile is COc1cc(N(C)[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]-methylamino]-6-methoxypyrimidine-2-carbonitrile?
The InChIKey is QTMGGMRSPMQSEL-NRCRGUPPSA-N. The full InChI is InChI=1S/C13H18N4O5/c1-17(7-6-22-8(5-18)13(20)12(7)19)10-3-11(21-2)16-9(4-14)15-10/h3,7-8,12-13,18-20H,5-6H2,1-2H3/t7-,8+,12+,13-/m0/s1.
What are the key properties of 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]-6-methoxypyrimidine-2-carbonitrile?
4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-methylamino]-6-methoxypyrimidine-2-carbonitrile has a molecular weight of 310.31 g/mol, XLogP of -1.73, 4 rotatable bonds, 3 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]-methylamino]-6-methoxypyrimidine-2-carbonitrile is sourced from PubChem (CID 156818472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).