cyclopropyl 3-[[[4-[2-amino-6-[amino(methyl)amino]purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]butanoate

C25H36ClN8O5P — CID 143327826

IUPACcyclopropyl 3-[[[4-[2-amino-6-[amino(methyl)amino]purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]butanoate
SMILESCOC(COP(NC(C)CC(=O)OC1CC1)Oc1ccc(Cl)cc1)CC(C)n1cnc2c(N(C)N)nc(N)nc21
InChIInChI=1S/C25H36ClN8O5P/c1-15(11-21(35)38-18-9-10-18)32-40(39-19-7-5-17(26)6-8-19)37-13-20(36-4)12-16(2)34-14-29-22-23(33(3)28)30-25(27)31-24(22)34/h5-8,14-16,18,20,32H,9-13,28H2,1-4H3,(H2,27,30,31)
InChIKeyUABQTRFDFYKDQX-UHFFFAOYSA-N
MW595.04 g/mol
LogP3.73
Rot. Bonds15

About cyclopropyl 3-[[[4-[2-amino-6-[amino(methyl)amino]purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]butanoate

cyclopropyl 3-[[[4-[2-amino-6-[amino(methyl)amino]purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]butanoate (PubChem CID 143327826) has the molecular formula C25H36ClN8O5P and a molecular weight of 595.04 g/mol. Its IUPAC name is cyclopropyl 3-[[[4-[2-amino-6-[amino(methyl)amino]purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]butanoate.

Molecular Properties

Compound Namecyclopropyl 3-[[[4-[2-amino-6-[amino(methyl)amino]purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]butanoate
PubChem CID143327826
Molecular FormulaC25H36ClN8O5P
Molecular Weight595.04 g/mol
Exact Mass594.22
IUPAC Namecyclopropyl 3-[[[4-[2-amino-6-[amino(methyl)amino]purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]butanoate
SMILESCOC(COP(NC(C)CC(=O)OC1CC1)Oc1ccc(Cl)cc1)CC(C)n1cnc2c(N(C)N)nc(N)nc21
InChIInChI=1S/C25H36ClN8O5P/c1-15(11-21(35)38-18-9-10-18)32-40(39-19-7-5-17(26)6-8-19)37-13-20(36-4)12-16(2)34-14-29-22-23(33(3)28)30-25(27)31-24(22)34/h5-8,14-16,18,20,32H,9-13,28H2,1-4H3,(H2,27,30,31)
InChIKeyUABQTRFDFYKDQX-UHFFFAOYSA-N
XLogP3.73
TPSA164.90 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.04
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze cyclopropyl 3-[[[4-[2-amino-6-[amino(methyl)amino]purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]butanoate with MolForge

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Related Compounds

methyl 2-[[[4-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate
CID 143327511
methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate
CID 143173721
methyl 2-[[2-[1-(2-amino-6-ethoxypurin-9-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate
CID 144985309
dimethyl 2-[4-(6-amino-2-methylpurin-9-yl)-2-methoxypentoxy]butanedioate
CID 142302789
2-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl 2-[[[4-[2-amino-4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methoxypentoxy]-(4-ethylphenoxy)phosphanyl]amino]-2-methylpropanoate
CID 143327889
cyclopentyl 2-[[[5-[2-amino-4-[cyclopropyl(methanesulfinamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]propanoate
CID 143327647
methyl 2-[[[(3R,4R)-5-[2-amino-6-[amino(cyclopropyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
CID 143326950
4-(6-aminopurin-9-yl)-2-methoxypentan-1-ol;(4-chlorophenyl)methanediol
CID 143411589
1-[[[5-[6-[amino(methyl)amino]purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclobutane-1-carbaldehyde
CID 143327331
propan-2-yl 2-[[(4-chlorophenoxy)-(2-methoxypent-4-ynoxy)phosphanyl]amino]acetate
CID 134289881
cyclopropyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
CID 156758253
[4-(2-amino-6-chloropurin-9-yl)-2-methoxybutyl] 2-amino-3-methylbutanoate
CID 164881878

Frequently Asked Questions

What is the IUPAC name of cyclopropyl 3-[[[4-[2-amino-6-[amino(methyl)amino]purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]butanoate?
The IUPAC name of cyclopropyl 3-[[[4-[2-amino-6-[amino(methyl)amino]purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]butanoate (CID 143327826) is cyclopropyl 3-[[[4-[2-amino-6-[amino(methyl)amino]purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]butanoate.
What is the SMILES notation for cyclopropyl 3-[[[4-[2-amino-6-[amino(methyl)amino]purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]butanoate?
The canonical SMILES for cyclopropyl 3-[[[4-[2-amino-6-[amino(methyl)amino]purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]butanoate is COC(COP(NC(C)CC(=O)OC1CC1)Oc1ccc(Cl)cc1)CC(C)n1cnc2c(N(C)N)nc(N)nc21.
What is the InChIKey of cyclopropyl 3-[[[4-[2-amino-6-[amino(methyl)amino]purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]butanoate?
The InChIKey is UABQTRFDFYKDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN8O5P/c1-15(11-21(35)38-18-9-10-18)32-40(39-19-7-5-17(26)6-8-19)37-13-20(36-4)12-16(2)34-14-29-22-23(33(3)28)30-25(27)31-24(22)34/h5-8,14-16,18,20,32H,9-13,28H2,1-4H3,(H2,27,30,31).
What are the key properties of cyclopropyl 3-[[[4-[2-amino-6-[amino(methyl)amino]purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]butanoate?
cyclopropyl 3-[[[4-[2-amino-6-[amino(methyl)amino]purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]butanoate has a molecular weight of 595.04 g/mol, XLogP of 3.73, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 3-[[[4-[2-amino-6-[amino(methyl)amino]purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]butanoate is sourced from PubChem (CID 143327826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).