methyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]acetate

C23H28N7O5P — CID 514358

IUPACmethyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]acetate
SMILESCOC(=O)CNP(=O)(OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1)Oc1ccccc1
InChIInChI=1S/C23H28N7O5P/c1-33-19(31)12-26-36(32,35-18-5-3-2-4-6-18)34-13-15-7-10-17(11-15)30-14-25-20-21(27-16-8-9-16)28-23(24)29-22(20)30/h2-7,10,14-17H,8-9,11-13H2,1H3,(H,26,32)(H3,24,27,28,29)/t15-,17+,36?/m1/s1
InChIKeyWXCOHGXZTUQTTN-UKLCGUQPSA-N
MW513.50 g/mol
LogP3.07
Rot. Bonds11

About methyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]acetate

methyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]acetate (PubChem CID 514358) has the molecular formula C23H28N7O5P and a molecular weight of 513.50 g/mol. Its IUPAC name is methyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]acetate
PubChem CID514358
Molecular FormulaC23H28N7O5P
Molecular Weight513.50 g/mol
Exact Mass513.19
IUPAC Namemethyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]acetate
SMILESCOC(=O)CNP(=O)(OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1)Oc1ccccc1
InChIInChI=1S/C23H28N7O5P/c1-33-19(31)12-26-36(32,35-18-5-3-2-4-6-18)34-13-15-7-10-17(11-15)30-14-25-20-21(27-16-8-9-16)28-23(24)29-22(20)30/h2-7,10,14-17H,8-9,11-13H2,1H3,(H,26,32)(H3,24,27,28,29)/t15-,17+,36?/m1/s1
InChIKeyWXCOHGXZTUQTTN-UKLCGUQPSA-N
XLogP3.07
TPSA155.51 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.50
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]acetate?
The IUPAC name of methyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]acetate (CID 514358) is methyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]acetate.
What is the SMILES notation for methyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]acetate?
The canonical SMILES for methyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]acetate is COC(=O)CNP(=O)(OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1)Oc1ccccc1.
What is the InChIKey of methyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]acetate?
The InChIKey is WXCOHGXZTUQTTN-UKLCGUQPSA-N. The full InChI is InChI=1S/C23H28N7O5P/c1-33-19(31)12-26-36(32,35-18-5-3-2-4-6-18)34-13-15-7-10-17(11-15)30-14-25-20-21(27-16-8-9-16)28-23(24)29-22(20)30/h2-7,10,14-17H,8-9,11-13H2,1H3,(H,26,32)(H3,24,27,28,29)/t15-,17+,36?/m1/s1.
What are the key properties of methyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]acetate?
methyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]acetate has a molecular weight of 513.50 g/mol, XLogP of 3.07, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]acetate is sourced from PubChem (CID 514358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).