[(2S,3S,5S)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C12H17N6O14P3 — CID 176808443

IUPAC[(2S,3S,5S)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILES[N-]=[N+]=NCO[C@H]1C[C@@H](n2cc(C#CCN)c(=O)[nH]c2=O)O[C@H]1OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C12H17N6O14P3/c13-3-1-2-7-5-18(12(20)16-10(7)19)9-4-8(28-6-15-17-14)11(29-9)30-34(24,25)32-35(26,27)31-33(21,22)23/h5,8-9,11H,3-4,6,13H2,(H,24,25)(H,26,27)(H,16,19,20)(H2,21,22,23)/t8-,9-,11-/m0/s1
InChIKeyRJTRBZHIVJTLSW-QXEWZRGKSA-N
MW562.22 g/mol
LogP-0.91
Rot. Bonds10

About [(2S,3S,5S)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

[(2S,3S,5S)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 176808443) has the molecular formula C12H17N6O14P3 and a molecular weight of 562.22 g/mol. Its IUPAC name is [(2S,3S,5S)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[(2S,3S,5S)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
PubChem CID176808443
Molecular FormulaC12H17N6O14P3
Molecular Weight562.22 g/mol
Exact Mass562.00
IUPAC Name[(2S,3S,5S)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILES[N-]=[N+]=NCO[C@H]1C[C@@H](n2cc(C#CCN)c(=O)[nH]c2=O)O[C@H]1OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C12H17N6O14P3/c13-3-1-2-7-5-18(12(20)16-10(7)19)9-4-8(28-6-15-17-14)11(29-9)30-34(24,25)32-35(26,27)31-33(21,22)23/h5,8-9,11H,3-4,6,13H2,(H,24,25)(H,26,27)(H,16,19,20)(H2,21,22,23)/t8-,9-,11-/m0/s1
InChIKeyRJTRBZHIVJTLSW-QXEWZRGKSA-N
XLogP-0.91
TPSA307.92 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500562.22
LogP ≤ 5-0.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl] dihydrogen phosphate
CID 68503087
[[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 162640846
[[(3R,5R)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129121118
[[5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172875164
[[(3R,5R)-3-(azidomethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129190829
N-[3-[1-[(2R,4S,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 86613610
5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 173248118
[(2R,5R)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(methyldisulfanyl)ethyl]benzoate
CID 170937039
[[(2R,3R,5R)-5-[2-amino-5-[3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 140914273
tetralithium;[[[5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171323213
[[(2R,5R)-5-(5-hexa-1,5-diynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 88556995
[[(2R,3S,5R)-5-[5-[2-(4-ethynylphenyl)ethynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71296038

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The IUPAC name of [(2S,3S,5S)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 176808443) is [(2S,3S,5S)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.
What is the SMILES notation for [(2S,3S,5S)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The canonical SMILES for [(2S,3S,5S)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is [N-]=[N+]=NCO[C@H]1C[C@@H](n2cc(C#CCN)c(=O)[nH]c2=O)O[C@H]1OP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(2S,3S,5S)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The InChIKey is RJTRBZHIVJTLSW-QXEWZRGKSA-N. The full InChI is InChI=1S/C12H17N6O14P3/c13-3-1-2-7-5-18(12(20)16-10(7)19)9-4-8(28-6-15-17-14)11(29-9)30-34(24,25)32-35(26,27)31-33(21,22)23/h5,8-9,11H,3-4,6,13H2,(H,24,25)(H,26,27)(H,16,19,20)(H2,21,22,23)/t8-,9-,11-/m0/s1.
What are the key properties of [(2S,3S,5S)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
[(2S,3S,5S)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 562.22 g/mol, XLogP of -0.91, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 176808443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).