ethyl 3-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate

C24H29N6O7P — CID 11995661

IUPACethyl 3-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate
SMILESCCOC(=O)c1cccc(OP(=O)(N[C@@H](C)C(=O)OC)OC[C@H]2C=C[C@@H](n3cnc4c(N)ncnc43)C2)c1
InChIInChI=1S/C24H29N6O7P/c1-4-35-24(32)17-6-5-7-19(11-17)37-38(33,29-15(2)23(31)34-3)36-12-16-8-9-18(10-16)30-14-28-20-21(25)26-13-27-22(20)30/h5-9,11,13-16,18H,4,10,12H2,1-3H3,(H,29,33)(H2,25,26,27)/t15-,16-,18+,38?/m0/s1
InChIKeyHDSZJDNEPZBGNK-XWJUBICOSA-N
MW544.51 g/mol
LogP3.06
Rot. Bonds11

About ethyl 3-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate

ethyl 3-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate (PubChem CID 11995661) has the molecular formula C24H29N6O7P and a molecular weight of 544.51 g/mol. Its IUPAC name is ethyl 3-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate.

Molecular Properties

Compound Nameethyl 3-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate
PubChem CID11995661
Molecular FormulaC24H29N6O7P
Molecular Weight544.51 g/mol
Exact Mass544.18
IUPAC Nameethyl 3-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate
SMILESCCOC(=O)c1cccc(OP(=O)(N[C@@H](C)C(=O)OC)OC[C@H]2C=C[C@@H](n3cnc4c(N)ncnc43)C2)c1
InChIInChI=1S/C24H29N6O7P/c1-4-35-24(32)17-6-5-7-19(11-17)37-38(33,29-15(2)23(31)34-3)36-12-16-8-9-18(10-16)30-14-28-20-21(25)26-13-27-22(20)30/h5-9,11,13-16,18H,4,10,12H2,1-3H3,(H,29,33)(H2,25,26,27)/t15-,16-,18+,38?/m0/s1
InChIKeyHDSZJDNEPZBGNK-XWJUBICOSA-N
XLogP3.06
TPSA169.78 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.51
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 ethyl 3-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate?
The IUPAC name of ethyl 3-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate (CID 11995661) is ethyl 3-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate.
What is the SMILES notation for ethyl 3-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate?
The canonical SMILES for ethyl 3-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate is CCOC(=O)c1cccc(OP(=O)(N[C@@H](C)C(=O)OC)OC[C@H]2C=C[C@@H](n3cnc4c(N)ncnc43)C2)c1.
What is the InChIKey of ethyl 3-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate?
The InChIKey is HDSZJDNEPZBGNK-XWJUBICOSA-N. The full InChI is InChI=1S/C24H29N6O7P/c1-4-35-24(32)17-6-5-7-19(11-17)37-38(33,29-15(2)23(31)34-3)36-12-16-8-9-18(10-16)30-14-28-20-21(25)26-13-27-22(20)30/h5-9,11,13-16,18H,4,10,12H2,1-3H3,(H,29,33)(H2,25,26,27)/t15-,16-,18+,38?/m0/s1.
What are the key properties of ethyl 3-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate?
ethyl 3-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate has a molecular weight of 544.51 g/mol, XLogP of 3.06, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate is sourced from PubChem (CID 11995661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).