4-amino-1-[(2R,3R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]amino]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one

C16H22N8O9 — CID 87157739

IUPAC4-amino-1-[(2R,3R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]amino]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one
SMILESNc1ccn([C@@H]2O[C@H](NOC[C@H]3O[C@@H](n4cnc(N)nc4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C16H22N8O9/c17-6-1-2-23(15(29)20-6)12-10(28)8(26)11(33-12)22-31-3-5-7(25)9(27)13(32-5)24-4-19-14(18)21-16(24)30/h1-2,4-5,7-13,22,25-28H,3H2,(H2,17,20,29)(H2,18,21,30)/t5-,7-,8+,9-,10-,11+,12-,13-/m1/s1
InChIKeyNJTRMRQUKIALBO-JYBXFULNSA-N
MW470.40 g/mol
LogP-5.22
Rot. Bonds6

About 4-amino-1-[(2R,3R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]amino]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one

4-amino-1-[(2R,3R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]amino]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one (PubChem CID 87157739) has the molecular formula C16H22N8O9 and a molecular weight of 470.40 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]amino]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]amino]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one
PubChem CID87157739
Molecular FormulaC16H22N8O9
Molecular Weight470.40 g/mol
Exact Mass470.15
IUPAC Name4-amino-1-[(2R,3R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]amino]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one
SMILESNc1ccn([C@@H]2O[C@H](NOC[C@H]3O[C@@H](n4cnc(N)nc4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C16H22N8O9/c17-6-1-2-23(15(29)20-6)12-10(28)8(26)11(33-12)22-31-3-5-7(25)9(27)13(32-5)24-4-19-14(18)21-16(24)30/h1-2,4-5,7-13,22,25-28H,3H2,(H2,17,20,29)(H2,18,21,30)/t5-,7-,8+,9-,10-,11+,12-,13-/m1/s1
InChIKeyNJTRMRQUKIALBO-JYBXFULNSA-N
XLogP-5.22
TPSA255.35 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500470.40
LogP ≤ 5-5.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-amino-1-[(2R,3R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]amino]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-amino-1-[(4R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59721059
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 54100591
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid
CID 22885886
[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfite
CID 22824234
[(2R,3R,5R)-5-(4-(15N)azanyl-2-oxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494410
[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-trihydroxyphosphanium
CID 176805301
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 21122981
D-Cytidine 5'-monophosphate disodium salt
CID 66820829
4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 158812612
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 67397647
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 1805

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]amino]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]amino]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one (CID 87157739) is 4-amino-1-[(2R,3R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]amino]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]amino]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]amino]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one is Nc1ccn([C@@H]2O[C@H](NOC[C@H]3O[C@@H](n4cnc(N)nc4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R,3R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]amino]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one?
The InChIKey is NJTRMRQUKIALBO-JYBXFULNSA-N. The full InChI is InChI=1S/C16H22N8O9/c17-6-1-2-23(15(29)20-6)12-10(28)8(26)11(33-12)22-31-3-5-7(25)9(27)13(32-5)24-4-19-14(18)21-16(24)30/h1-2,4-5,7-13,22,25-28H,3H2,(H2,17,20,29)(H2,18,21,30)/t5-,7-,8+,9-,10-,11+,12-,13-/m1/s1.
What are the key properties of 4-amino-1-[(2R,3R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]amino]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one?
4-amino-1-[(2R,3R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]amino]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one has a molecular weight of 470.40 g/mol, XLogP of -5.22, 6 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]amino]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one is sourced from PubChem (CID 87157739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).