[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-yloxymethoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C19H32N5O9P — CID 123527008

IUPAC[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-yloxymethoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OCOCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C
InChIInChI=1S/C19H32N5O9P/c1-13(2)28-9-27-10-31-34(26,32-11-29-19(25)33-14(3)4)12-30-15(5)6-24-8-23-16-17(20)21-7-22-18(16)24/h7-8,13-15H,6,9-12H2,1-5H3,(H2,20,21,22)
InChIKeyDTZZEEAOUKRSHC-UHFFFAOYSA-N
MW505.47 g/mol
LogP2.87
Rot. Bonds15

About [1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-yloxymethoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-yloxymethoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 123527008) has the molecular formula C19H32N5O9P and a molecular weight of 505.47 g/mol. Its IUPAC name is [1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-yloxymethoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-yloxymethoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID123527008
Molecular FormulaC19H32N5O9P
Molecular Weight505.47 g/mol
Exact Mass505.19
IUPAC Name[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-yloxymethoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OCOCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C
InChIInChI=1S/C19H32N5O9P/c1-13(2)28-9-27-10-31-34(26,32-11-29-19(25)33-14(3)4)12-30-15(5)6-24-8-23-16-17(20)21-7-22-18(16)24/h7-8,13-15H,6,9-12H2,1-5H3,(H2,20,21,22)
InChIKeyDTZZEEAOUKRSHC-UHFFFAOYSA-N
XLogP2.87
TPSA168.37 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;(E)-but-2-enedioic acid
CID 71750817
5-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethoxycarbonyloxy]hexanoic acid
CID 167572237
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-(2-methoxyethoxy)-2,2-dimethylpropanoate
CID 91810835
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dimethylcarbamoyloxymethoxy)phosphoryl]oxymethyl N,N-dimethylcarbamate
CID 166551601
[[(2S)-1-[6-(bromomethylamino)purin-9-yl]propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 125387216
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-hexadecylsulfinothioylbutoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 156665010
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 156664962
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphoryl]oxymethyl cyclopentanecarboxylate
CID 141131135
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclohexanecarbonyloxymethoxy)phosphoryl]oxymethyl cyclohexanecarboxylate
CID 141131132
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 46932495

Frequently Asked Questions

What is the IUPAC name of [1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-yloxymethoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-yloxymethoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 123527008) is [1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-yloxymethoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-yloxymethoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-yloxymethoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is CC(C)OCOCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C.
What is the InChIKey of [1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-yloxymethoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is DTZZEEAOUKRSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N5O9P/c1-13(2)28-9-27-10-31-34(26,32-11-29-19(25)33-14(3)4)12-30-15(5)6-24-8-23-16-17(20)21-7-22-18(16)24/h7-8,13-15H,6,9-12H2,1-5H3,(H2,20,21,22).
What are the key properties of [1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-yloxymethoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-yloxymethoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 505.47 g/mol, XLogP of 2.87, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-yloxymethoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 123527008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).