4-amino-5-(3-aminoprop-1-enyl)-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidin-2-one

C12H19N4O4P — CID 90974054

IUPAC4-amino-5-(3-aminoprop-1-enyl)-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILES[3H]POCC1OC(n2cc(C=CCN)c(N)nc2=O)CC1O
InChIInChI=1S/C12H19N4O4P/c13-3-1-2-7-5-16(12(18)15-11(7)14)10-4-8(17)9(20-10)6-19-21/h1-2,5,8-10,17H,3-4,6,13,21H2,(H2,14,15,18)/i21T
InChIKeySRXAMXFDQLICCI-OSYFUQCMSA-N
MW316.29 g/mol
LogP-0.75
Rot. Bonds6

About 4-amino-5-(3-aminoprop-1-enyl)-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidin-2-one

4-amino-5-(3-aminoprop-1-enyl)-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 90974054) has the molecular formula C12H19N4O4P and a molecular weight of 316.29 g/mol. Its IUPAC name is 4-amino-5-(3-aminoprop-1-enyl)-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-5-(3-aminoprop-1-enyl)-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID90974054
Molecular FormulaC12H19N4O4P
Molecular Weight316.29 g/mol
Exact Mass316.12
IUPAC Name4-amino-5-(3-aminoprop-1-enyl)-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILES[3H]POCC1OC(n2cc(C=CCN)c(N)nc2=O)CC1O
InChIInChI=1S/C12H19N4O4P/c13-3-1-2-7-5-16(12(18)15-11(7)14)10-4-8(17)9(20-10)6-19-21/h1-2,5,8-10,17H,3-4,6,13,21H2,(H2,14,15,18)/i21T
InChIKeySRXAMXFDQLICCI-OSYFUQCMSA-N
XLogP-0.75
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-[(E)-3-aminoprop-1-enyl]-1-(4-hydroxy-5-methyloxolan-2-yl)pyrimidin-2-one
CID 143552213
4-amino-5-(2-chloroethenyl)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 87921528
5-[(E)-but-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 58672729
[(E)-3-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]azanium
CID 102197506
4-amino-5-[(E)-2-cyclopropylethenyl]-1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 157479702
(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
CID 70524359
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-3-oxobut-1-enyl]pyrimidin-2-one
CID 70564122
4-amino-5-[(E)-3-aminoprop-1-enyl]-1-[5-(2-hydroxyethyl)oxolan-2-yl]pyrimidin-2-one
CID 139418551
[[(2R,3S,5R)-5-(4-amino-5-formyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 72544084
6-amino-N-[(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]hexanamide
CID 70956271
[[(2R,3S,5R)-5-[4-amino-5-[(E)-3-[3-(2-aminoethyldisulfanyl)propanoylamino]prop-1-enyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 10283421
[[(2R,3S,5R)-5-[4-amino-5-[(E)-3-(6-aminohexylamino)-3-oxoprop-1-enyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 86280302

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(3-aminoprop-1-enyl)-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-5-(3-aminoprop-1-enyl)-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 90974054) is 4-amino-5-(3-aminoprop-1-enyl)-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-5-(3-aminoprop-1-enyl)-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-5-(3-aminoprop-1-enyl)-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidin-2-one is [3H]POCC1OC(n2cc(C=CCN)c(N)nc2=O)CC1O.
What is the InChIKey of 4-amino-5-(3-aminoprop-1-enyl)-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is SRXAMXFDQLICCI-OSYFUQCMSA-N. The full InChI is InChI=1S/C12H19N4O4P/c13-3-1-2-7-5-16(12(18)15-11(7)14)10-4-8(17)9(20-10)6-19-21/h1-2,5,8-10,17H,3-4,6,13,21H2,(H2,14,15,18)/i21T.
What are the key properties of 4-amino-5-(3-aminoprop-1-enyl)-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-5-(3-aminoprop-1-enyl)-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 316.29 g/mol, XLogP of -0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(3-aminoprop-1-enyl)-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 90974054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).