5-(3-aminoprop-1-ynyl)-7-[4-(azidomethoxy)-5-[bis(phosphanyl)phosphanyloxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C15H21N8O3P3 — CID 58021805

IUPAC5-(3-aminoprop-1-ynyl)-7-[4-(azidomethoxy)-5-[bis(phosphanyl)phosphanyloxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILES[N-]=[N+]=NCOC1CC(n2cc(C#CCN)c3c(N)ncnc32)OC1COP(P)P
InChIInChI=1S/C15H21N8O3P3/c16-3-1-2-9-5-23(15-13(9)14(17)19-7-20-15)12-4-10(24-8-21-22-18)11(26-12)6-25-29(27)28/h5,7,10-12H,3-4,6,8,16,27-28H2,(H2,17,19,20)
InChIKeyLFDHHSLZJQUMGZ-UHFFFAOYSA-N
MW454.31 g/mol
LogP2.26
Rot. Bonds7

About 5-(3-aminoprop-1-ynyl)-7-[4-(azidomethoxy)-5-[bis(phosphanyl)phosphanyloxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine

5-(3-aminoprop-1-ynyl)-7-[4-(azidomethoxy)-5-[bis(phosphanyl)phosphanyloxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 58021805) has the molecular formula C15H21N8O3P3 and a molecular weight of 454.31 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-7-[4-(azidomethoxy)-5-[bis(phosphanyl)phosphanyloxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-7-[4-(azidomethoxy)-5-[bis(phosphanyl)phosphanyloxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID58021805
Molecular FormulaC15H21N8O3P3
Molecular Weight454.31 g/mol
Exact Mass454.09
IUPAC Name5-(3-aminoprop-1-ynyl)-7-[4-(azidomethoxy)-5-[bis(phosphanyl)phosphanyloxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILES[N-]=[N+]=NCOC1CC(n2cc(C#CCN)c3c(N)ncnc32)OC1COP(P)P
InChIInChI=1S/C15H21N8O3P3/c16-3-1-2-9-5-23(15-13(9)14(17)19-7-20-15)12-4-10(24-8-21-22-18)11(26-12)6-25-29(27)28/h5,7,10-12H,3-4,6,8,16,27-28H2,(H2,17,19,20)
InChIKeyLFDHHSLZJQUMGZ-UHFFFAOYSA-N
XLogP2.26
TPSA159.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium
CID 175677676
4-[(2R,3R,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxybutan-2-one
CID 163622545
[[(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
[[5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172875164
[[(3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium
CID 139342032
acetic acid;[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl] 2,2-dimethylpropanoate
CID 158167602
[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium
CID 175676103
5-but-1-ynyl-7-(5-ethyl-4-methoxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 155086997
[[5-[4-amino-5-[3-[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]ethylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138741863
[[(2R,5R)-5-[4-amino-5-[3-(methylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite;trihydrate
CID 163531169
[[(2R,3S,5R)-5-[4-amino-5-[5-(4-azidobutylamino)-5-oxopent-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 102084650
[[(2R,3R,5R)-5-(4-amino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 118982951

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-7-[4-(azidomethoxy)-5-[bis(phosphanyl)phosphanyloxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-7-[4-(azidomethoxy)-5-[bis(phosphanyl)phosphanyloxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 58021805) is 5-(3-aminoprop-1-ynyl)-7-[4-(azidomethoxy)-5-[bis(phosphanyl)phosphanyloxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-7-[4-(azidomethoxy)-5-[bis(phosphanyl)phosphanyloxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-7-[4-(azidomethoxy)-5-[bis(phosphanyl)phosphanyloxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine is [N-]=[N+]=NCOC1CC(n2cc(C#CCN)c3c(N)ncnc32)OC1COP(P)P.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-7-[4-(azidomethoxy)-5-[bis(phosphanyl)phosphanyloxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is LFDHHSLZJQUMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N8O3P3/c16-3-1-2-9-5-23(15-13(9)14(17)19-7-20-15)12-4-10(24-8-21-22-18)11(26-12)6-25-29(27)28/h5,7,10-12H,3-4,6,8,16,27-28H2,(H2,17,19,20).
What are the key properties of 5-(3-aminoprop-1-ynyl)-7-[4-(azidomethoxy)-5-[bis(phosphanyl)phosphanyloxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
5-(3-aminoprop-1-ynyl)-7-[4-(azidomethoxy)-5-[bis(phosphanyl)phosphanyloxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 454.31 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-7-[4-(azidomethoxy)-5-[bis(phosphanyl)phosphanyloxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 58021805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).