4-amino-1-[(2R,3R,4S,5R)-5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one

C14H21N3O9 — CID 54390612

IUPAC4-amino-1-[(2R,3R,4S,5R)-5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](COC3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C14H21N3O9/c15-7-1-2-17(14(23)16-7)12-10(21)9(20)6(25-12)4-24-13-11(22)8(19)5(3-18)26-13/h1-2,5-6,8-13,18-22H,3-4H2,(H2,15,16,23)/t5-,6-,8-,9-,10-,11-,12-,13?/m1/s1
InChIKeyVGJFWOYXAYKXAB-YWGUVQAUSA-N
MW375.33 g/mol
LogP-4.10
Rot. Bonds5

About 4-amino-1-[(2R,3R,4S,5R)-5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3R,4S,5R)-5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 54390612) has the molecular formula C14H21N3O9 and a molecular weight of 375.33 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4S,5R)-5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4S,5R)-5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
PubChem CID54390612
Molecular FormulaC14H21N3O9
Molecular Weight375.33 g/mol
Exact Mass375.13
IUPAC Name4-amino-1-[(2R,3R,4S,5R)-5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](COC3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C14H21N3O9/c15-7-1-2-17(14(23)16-7)12-10(21)9(20)6(25-12)4-24-13-11(22)8(19)5(3-18)26-13/h1-2,5-6,8-13,18-22H,3-4H2,(H2,15,16,23)/t5-,6-,8-,9-,10-,11-,12-,13?/m1/s1
InChIKeyVGJFWOYXAYKXAB-YWGUVQAUSA-N
XLogP-4.10
TPSA189.75 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500375.33
LogP ≤ 5-4.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 4-amino-1-[(2R,3R,4S,5R)-5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one with MolForge

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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
lithium [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 23672410
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,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 54100591
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)-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one
CID 169433688
4-amino-1-[(4R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59721059
1-[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 100912530

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one (CID 54390612) is 4-amino-1-[(2R,3R,4S,5R)-5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,4S,5R)-5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,4S,5R)-5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one is Nc1ccn([C@@H]2O[C@H](COC3O[C@H](CO)[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-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?
The InChIKey is VGJFWOYXAYKXAB-YWGUVQAUSA-N. The full InChI is InChI=1S/C14H21N3O9/c15-7-1-2-17(14(23)16-7)12-10(21)9(20)6(25-12)4-24-13-11(22)8(19)5(3-18)26-13/h1-2,5-6,8-13,18-22H,3-4H2,(H2,15,16,23)/t5-,6-,8-,9-,10-,11-,12-,13?/m1/s1.
What are the key properties of 4-amino-1-[(2R,3R,4S,5R)-5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3R,4S,5R)-5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 375.33 g/mol, XLogP of -4.10, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,4S,5R)-5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 54390612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).