[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclohexanecarbonyloxymethoxy)phosphoryl]oxymethyl cyclohexanecarboxylate

C25H38N5O8P — CID 141131132

IUPAC[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclohexanecarbonyloxymethoxy)phosphoryl]oxymethyl cyclohexanecarboxylate
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(OCOC(=O)C1CCCCC1)OCOC(=O)C1CCCCC1
InChIInChI=1S/C25H38N5O8P/c1-18(12-30-14-29-21-22(26)27-13-28-23(21)30)36-17-39(33,37-15-34-24(31)19-8-4-2-5-9-19)38-16-35-25(32)20-10-6-3-7-11-20/h13-14,18-20H,2-12,15-17H2,1H3,(H2,26,27,28)/t18-/m1/s1
InChIKeyIZRUALXPTISYJM-GOSISDBHSA-N
MW567.58 g/mol
LogP4.16
Rot. Bonds13

About [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclohexanecarbonyloxymethoxy)phosphoryl]oxymethyl cyclohexanecarboxylate

[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclohexanecarbonyloxymethoxy)phosphoryl]oxymethyl cyclohexanecarboxylate (PubChem CID 141131132) has the molecular formula C25H38N5O8P and a molecular weight of 567.58 g/mol. Its IUPAC name is [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclohexanecarbonyloxymethoxy)phosphoryl]oxymethyl cyclohexanecarboxylate.

Molecular Properties

Compound Name[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclohexanecarbonyloxymethoxy)phosphoryl]oxymethyl cyclohexanecarboxylate
PubChem CID141131132
Molecular FormulaC25H38N5O8P
Molecular Weight567.58 g/mol
Exact Mass567.25
IUPAC Name[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclohexanecarbonyloxymethoxy)phosphoryl]oxymethyl cyclohexanecarboxylate
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(OCOC(=O)C1CCCCC1)OCOC(=O)C1CCCCC1
InChIInChI=1S/C25H38N5O8P/c1-18(12-30-14-29-21-22(26)27-13-28-23(21)30)36-17-39(33,37-15-34-24(31)19-8-4-2-5-9-19)38-16-35-25(32)20-10-6-3-7-11-20/h13-14,18-20H,2-12,15-17H2,1H3,(H2,26,27,28)/t18-/m1/s1
InChIKeyIZRUALXPTISYJM-GOSISDBHSA-N
XLogP4.16
TPSA166.98 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.58
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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-(cyclopentanecarbonyloxymethoxy)phosphoryl]oxymethyl cyclopentanecarboxylate
CID 141131135
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphinothioyl]oxymethyl cyclopentanecarboxylate
CID 44512139
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dimethylcarbamoyloxymethoxy)phosphoryl]oxymethyl N,N-dimethylcarbamate
CID 166551601
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 46932495
[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-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
2-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate
CID 155533865
[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate
CID 102095743
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;(E)-but-2-enedioic acid
CID 71750817
9-[(2R)-2-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethoxy]propyl]purin-6-amine
CID 172753915
bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid
CID 174867396

Frequently Asked Questions

What is the IUPAC name of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclohexanecarbonyloxymethoxy)phosphoryl]oxymethyl cyclohexanecarboxylate?
The IUPAC name of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclohexanecarbonyloxymethoxy)phosphoryl]oxymethyl cyclohexanecarboxylate (CID 141131132) is [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclohexanecarbonyloxymethoxy)phosphoryl]oxymethyl cyclohexanecarboxylate.
What is the SMILES notation for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclohexanecarbonyloxymethoxy)phosphoryl]oxymethyl cyclohexanecarboxylate?
The canonical SMILES for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclohexanecarbonyloxymethoxy)phosphoryl]oxymethyl cyclohexanecarboxylate is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(OCOC(=O)C1CCCCC1)OCOC(=O)C1CCCCC1.
What is the InChIKey of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclohexanecarbonyloxymethoxy)phosphoryl]oxymethyl cyclohexanecarboxylate?
The InChIKey is IZRUALXPTISYJM-GOSISDBHSA-N. The full InChI is InChI=1S/C25H38N5O8P/c1-18(12-30-14-29-21-22(26)27-13-28-23(21)30)36-17-39(33,37-15-34-24(31)19-8-4-2-5-9-19)38-16-35-25(32)20-10-6-3-7-11-20/h13-14,18-20H,2-12,15-17H2,1H3,(H2,26,27,28)/t18-/m1/s1.
What are the key properties of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclohexanecarbonyloxymethoxy)phosphoryl]oxymethyl cyclohexanecarboxylate?
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclohexanecarbonyloxymethoxy)phosphoryl]oxymethyl cyclohexanecarboxylate has a molecular weight of 567.58 g/mol, XLogP of 4.16, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclohexanecarbonyloxymethoxy)phosphoryl]oxymethyl cyclohexanecarboxylate is sourced from PubChem (CID 141131132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).