[1-[(2-aminopurin-9-yl)methyl]-2-methylcyclopropyl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid

C16H24N5O7P — CID 148548916

IUPAC[1-[(2-aminopurin-9-yl)methyl]-2-methylcyclopropyl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
SMILESCC(C)OC(=O)OCOP(=O)(O)COC1(Cn2cnc3cnc(N)nc32)CC1C
InChIInChI=1S/C16H24N5O7P/c1-10(2)28-15(22)25-8-27-29(23,24)9-26-16(4-11(16)3)6-21-7-19-12-5-18-14(17)20-13(12)21/h5,7,10-11H,4,6,8-9H2,1-3H3,(H,23,24)(H2,17,18,20)
InChIKeyXPWYEISCBOTRPL-UHFFFAOYSA-N
MW429.37 g/mol
LogP1.88
Rot. Bonds9

About [1-[(2-aminopurin-9-yl)methyl]-2-methylcyclopropyl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid

[1-[(2-aminopurin-9-yl)methyl]-2-methylcyclopropyl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid (PubChem CID 148548916) has the molecular formula C16H24N5O7P and a molecular weight of 429.37 g/mol. Its IUPAC name is [1-[(2-aminopurin-9-yl)methyl]-2-methylcyclopropyl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid.

Molecular Properties

Compound Name[1-[(2-aminopurin-9-yl)methyl]-2-methylcyclopropyl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
PubChem CID148548916
Molecular FormulaC16H24N5O7P
Molecular Weight429.37 g/mol
Exact Mass429.14
IUPAC Name[1-[(2-aminopurin-9-yl)methyl]-2-methylcyclopropyl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
SMILESCC(C)OC(=O)OCOP(=O)(O)COC1(Cn2cnc3cnc(N)nc32)CC1C
InChIInChI=1S/C16H24N5O7P/c1-10(2)28-15(22)25-8-27-29(23,24)9-26-16(4-11(16)3)6-21-7-19-12-5-18-14(17)20-13(12)21/h5,7,10-11H,4,6,8-9H2,1-3H3,(H,23,24)(H2,17,18,20)
InChIKeyXPWYEISCBOTRPL-UHFFFAOYSA-N
XLogP1.88
TPSA160.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.37
LogP ≤ 51.88
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

[1-[(2-aminopurin-9-yl)methyl]-2-(2-methylpropoxycarbonyloxymethyl)cyclopropyl]methyl 2-methylpropyl carbonate
CID 69261107
[1-[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxy-2-ethoxycarbonyloxyethyl]phosphonic acid
CID 68980940
[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]-methylamino]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
CID 148548920
[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;(Z)-but-2-enedioic acid
CID 24864125
[1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-2-methylcyclopropyl]oxymethylphosphonic acid
CID 135484438
9-[[(1R,2S)-1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]purin-6-amine
CID 90874712
4-[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid
CID 87454685
triethyl 3-(2-aminopurin-9-yl)propane-1,1,1-tricarboxylate
CID 15277619
benzyl (2S)-2-[[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 90468401
[2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-methylphosphoryl]oxymethyl propan-2-yl carbonate
CID 70986314
5-chloro-8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
CID 142878446
2-(2-aminopurin-9-yl)ethanol;ethane
CID 142975458

Frequently Asked Questions

What is the IUPAC name of [1-[(2-aminopurin-9-yl)methyl]-2-methylcyclopropyl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?
The IUPAC name of [1-[(2-aminopurin-9-yl)methyl]-2-methylcyclopropyl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid (CID 148548916) is [1-[(2-aminopurin-9-yl)methyl]-2-methylcyclopropyl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid.
What is the SMILES notation for [1-[(2-aminopurin-9-yl)methyl]-2-methylcyclopropyl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?
The canonical SMILES for [1-[(2-aminopurin-9-yl)methyl]-2-methylcyclopropyl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid is CC(C)OC(=O)OCOP(=O)(O)COC1(Cn2cnc3cnc(N)nc32)CC1C.
What is the InChIKey of [1-[(2-aminopurin-9-yl)methyl]-2-methylcyclopropyl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?
The InChIKey is XPWYEISCBOTRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N5O7P/c1-10(2)28-15(22)25-8-27-29(23,24)9-26-16(4-11(16)3)6-21-7-19-12-5-18-14(17)20-13(12)21/h5,7,10-11H,4,6,8-9H2,1-3H3,(H,23,24)(H2,17,18,20).
What are the key properties of [1-[(2-aminopurin-9-yl)methyl]-2-methylcyclopropyl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?
[1-[(2-aminopurin-9-yl)methyl]-2-methylcyclopropyl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid has a molecular weight of 429.37 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-aminopurin-9-yl)methyl]-2-methylcyclopropyl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid is sourced from PubChem (CID 148548916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).