[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-(3-aminopropyl)carbamate

C12H19N5O4S — CID 511269

IUPAC[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-(3-aminopropyl)carbamate
SMILESNCCCNC(=O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)CS1
InChIInChI=1S/C12H19N5O4S/c13-3-1-4-15-12(19)20-6-10-21-9(7-22-10)17-5-2-8(14)16-11(17)18/h2,5,9-10H,1,3-4,6-7,13H2,(H,15,19)(H2,14,16,18)/t9-,10+/m0/s1
InChIKeyOEWSGRDVFKOIAE-VHSXEESVSA-N
MW329.38 g/mol
LogP-0.51
Rot. Bonds6

About [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-(3-aminopropyl)carbamate

[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-(3-aminopropyl)carbamate (PubChem CID 511269) has the molecular formula C12H19N5O4S and a molecular weight of 329.38 g/mol. Its IUPAC name is [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-(3-aminopropyl)carbamate.

Molecular Properties

Compound Name[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-(3-aminopropyl)carbamate
PubChem CID511269
Molecular FormulaC12H19N5O4S
Molecular Weight329.38 g/mol
Exact Mass329.12
IUPAC Name[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-(3-aminopropyl)carbamate
SMILESNCCCNC(=O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)CS1
InChIInChI=1S/C12H19N5O4S/c13-3-1-4-15-12(19)20-6-10-21-9(7-22-10)17-5-2-8(14)16-11(17)18/h2,5,9-10H,1,3-4,6-7,13H2,(H,15,19)(H2,14,16,18)/t9-,10+/m0/s1
InChIKeyOEWSGRDVFKOIAE-VHSXEESVSA-N
XLogP-0.51
TPSA134.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl] decanedioate
CID 70690680
[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]carbamate
CID 140617019
sodium;4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;hydride
CID 175228368
4-amino-1-[(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 11256415
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one phosphate
CID 56847966
bis(4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one);sulfuric acid
CID 78322817
4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;phosphoric acid
CID 173006607
[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 171380193
diazanium;[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-methoxyphosphoryl] hydrogen phosphate
CID 159955405
(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carbaldehyde
CID 170456008
4-(butylamino)-1-[(5S)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 170058169
N-[2-oxo-1-[(2R,5R)-2-(phenylmethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-4-yl]acetamide
CID 11360415

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-(3-aminopropyl)carbamate?
The IUPAC name of [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-(3-aminopropyl)carbamate (CID 511269) is [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-(3-aminopropyl)carbamate.
What is the SMILES notation for [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-(3-aminopropyl)carbamate?
The canonical SMILES for [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-(3-aminopropyl)carbamate is NCCCNC(=O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)CS1.
What is the InChIKey of [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-(3-aminopropyl)carbamate?
The InChIKey is OEWSGRDVFKOIAE-VHSXEESVSA-N. The full InChI is InChI=1S/C12H19N5O4S/c13-3-1-4-15-12(19)20-6-10-21-9(7-22-10)17-5-2-8(14)16-11(17)18/h2,5,9-10H,1,3-4,6-7,13H2,(H,15,19)(H2,14,16,18)/t9-,10+/m0/s1.
What are the key properties of [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-(3-aminopropyl)carbamate?
[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-(3-aminopropyl)carbamate has a molecular weight of 329.38 g/mol, XLogP of -0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-(3-aminopropyl)carbamate is sourced from PubChem (CID 511269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).