4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](1,3-15N2)pyrimidin-2-(17O)one

C9H13N3O5 — CID 10944747

IUPAC4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](1,3-15N2)pyrimidin-2-(17O)one
SMILES[15NH2]c1cc[15n]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=[17O])[15n]1
InChIInChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1/i10+1,11+1,12+1,16+1
InChIKeyUHDGCWIWMRVCDJ-XAGSOGOPSA-N
MW247.20 g/mol
LogP-2.56
Rot. Bonds2

About 4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](1,3-15N2)pyrimidin-2-(17O)one

4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](1,3-15N2)pyrimidin-2-(17O)one (PubChem CID 10944747) has the molecular formula C9H13N3O5 and a molecular weight of 247.20 g/mol. Its IUPAC name is 4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](1,3-15N2)pyrimidin-2-(17O)one.

Molecular Properties

Compound Name4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](1,3-15N2)pyrimidin-2-(17O)one
PubChem CID10944747
Molecular FormulaC9H13N3O5
Molecular Weight247.20 g/mol
Exact Mass247.08
IUPAC Name4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](1,3-15N2)pyrimidin-2-(17O)one
SMILES[15NH2]c1cc[15n]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=[17O])[15n]1
InChIInChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1/i10+1,11+1,12+1,16+1
InChIKeyUHDGCWIWMRVCDJ-XAGSOGOPSA-N
XLogP-2.56
TPSA130.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 5-2.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
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-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,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;piperazine
CID 174523119
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;thiophene
CID 174330672
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphane;propane-1,2,3-triol
CID 173213235
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
CID 162465121
CID 162465121
4-amino-1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 21117608

Frequently Asked Questions

What is the IUPAC name of 4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](1,3-15N2)pyrimidin-2-(17O)one?
The IUPAC name of 4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](1,3-15N2)pyrimidin-2-(17O)one (CID 10944747) is 4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](1,3-15N2)pyrimidin-2-(17O)one.
What is the SMILES notation for 4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](1,3-15N2)pyrimidin-2-(17O)one?
The canonical SMILES for 4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](1,3-15N2)pyrimidin-2-(17O)one is [15NH2]c1cc[15n]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=[17O])[15n]1.
What is the InChIKey of 4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](1,3-15N2)pyrimidin-2-(17O)one?
The InChIKey is UHDGCWIWMRVCDJ-XAGSOGOPSA-N. The full InChI is InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1/i10+1,11+1,12+1,16+1.
What are the key properties of 4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](1,3-15N2)pyrimidin-2-(17O)one?
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](1,3-15N2)pyrimidin-2-(17O)one has a molecular weight of 247.20 g/mol, XLogP of -2.56, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](1,3-15N2)pyrimidin-2-(17O)one is sourced from PubChem (CID 10944747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).