[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]-methylamino]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid

C16H25N6O6P — CID 148548920

IUPAC[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]-methylamino]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
SMILESCC(C)OC(=O)OCOP(=O)(O)CN(C)C1(Cn2cnc3c(N)ncnc32)CC1
InChIInChI=1S/C16H25N6O6P/c1-11(2)28-15(23)26-10-27-29(24,25)9-21(3)16(4-5-16)6-22-8-20-12-13(17)18-7-19-14(12)22/h7-8,11H,4-6,9-10H2,1-3H3,(H,24,25)(H2,17,18,19)
InChIKeyXSLRBJUUXTVDCU-UHFFFAOYSA-N
MW428.39 g/mol
LogP1.55
Rot. Bonds9

About [[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]-methylamino]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid

[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]-methylamino]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid (PubChem CID 148548920) has the molecular formula C16H25N6O6P and a molecular weight of 428.39 g/mol. Its IUPAC name is [[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]-methylamino]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid.

Molecular Properties

Compound Name[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]-methylamino]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
PubChem CID148548920
Molecular FormulaC16H25N6O6P
Molecular Weight428.39 g/mol
Exact Mass428.16
IUPAC Name[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]-methylamino]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
SMILESCC(C)OC(=O)OCOP(=O)(O)CN(C)C1(Cn2cnc3c(N)ncnc32)CC1
InChIInChI=1S/C16H25N6O6P/c1-11(2)28-15(23)26-10-27-29(24,25)9-21(3)16(4-5-16)6-22-8-20-12-13(17)18-7-19-14(12)22/h7-8,11H,4-6,9-10H2,1-3H3,(H,24,25)(H2,17,18,19)
InChIKeyXSLRBJUUXTVDCU-UHFFFAOYSA-N
XLogP1.55
TPSA154.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.39
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-propoxyphosphoryl]oxymethyl propan-2-yl carbonate
CID 126961732
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;bis((E)-but-2-enedioic acid)
CID 122656731
[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-yloxymethoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 123527008
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;(E)-but-2-enedioic acid
CID 71750817
[2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-1-[hydroxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]peroxyethyl] propan-2-yl carbonate;(E)-but-2-enedioic acid
CID 118855450
9-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]purin-6-amine
CID 58777433
5-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethoxycarbonyloxy]hexanoic acid
CID 167572237
9-[[(1R,2S)-1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]purin-6-amine
CID 90874712
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-(2-methoxyethoxy)-2,2-dimethylpropanoate
CID 91810835
[(2R)-3-(6-aminopurin-9-yl)-1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-2-methylpropyl]phosphonic acid
CID 163197516
[(Z)-2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]prop-1-enyl]phosphonic acid
CID 21070159
[3-[2-[1-(6-aminopurin-9-yl)propan-2-yloxy]ethyl]-2-oxabicyclo[1.1.0]butan-1-yl]oxymethyl propan-2-yl carbonate
CID 123767748

Frequently Asked Questions

What is the IUPAC name of [[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]-methylamino]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?
The IUPAC name of [[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]-methylamino]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid (CID 148548920) is [[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]-methylamino]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid.
What is the SMILES notation for [[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]-methylamino]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?
The canonical SMILES for [[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]-methylamino]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid is CC(C)OC(=O)OCOP(=O)(O)CN(C)C1(Cn2cnc3c(N)ncnc32)CC1.
What is the InChIKey of [[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]-methylamino]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?
The InChIKey is XSLRBJUUXTVDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N6O6P/c1-11(2)28-15(23)26-10-27-29(24,25)9-21(3)16(4-5-16)6-22-8-20-12-13(17)18-7-19-14(12)22/h7-8,11H,4-6,9-10H2,1-3H3,(H,24,25)(H2,17,18,19).
What are the key properties of [[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]-methylamino]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?
[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]-methylamino]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid has a molecular weight of 428.39 g/mol, XLogP of 1.55, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]-methylamino]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid is sourced from PubChem (CID 148548920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).