(2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-3-phenylpropanoic acid

C29H35N8O6P — CID 67522929

IUPAC(2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-3-phenylpropanoic acid
SMILESNc1nc(NC2CC2)c2ncn(CCOCP(=O)(N[C@@H](Cc3ccccc3)C(=O)O)N[C@@H](Cc3ccccc3)C(=O)O)c2n1
InChIInChI=1S/C29H35N8O6P/c30-29-33-25(32-21-11-12-21)24-26(34-29)37(17-31-24)13-14-43-18-44(42,35-22(27(38)39)15-19-7-3-1-4-8-19)36-23(28(40)41)16-20-9-5-2-6-10-20/h1-10,17,21-23H,11-16,18H2,(H,38,39)(H,40,41)(H2,35,36,42)(H3,30,32,33,34)/t22-,23-/m0/s1
InChIKeyKLWYUJOUTXAMCL-GOTSBHOMSA-N
MW622.62 g/mol
LogP2.72
Rot. Bonds17

About (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-3-phenylpropanoic acid (PubChem CID 67522929) has the molecular formula C29H35N8O6P and a molecular weight of 622.62 g/mol. Its IUPAC name is (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-3-phenylpropanoic acid
PubChem CID67522929
Molecular FormulaC29H35N8O6P
Molecular Weight622.62 g/mol
Exact Mass622.24
IUPAC Name(2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-3-phenylpropanoic acid
SMILESNc1nc(NC2CC2)c2ncn(CCOCP(=O)(N[C@@H](Cc3ccccc3)C(=O)O)N[C@@H](Cc3ccccc3)C(=O)O)c2n1
InChIInChI=1S/C29H35N8O6P/c30-29-33-25(32-21-11-12-21)24-26(34-29)37(17-31-24)13-14-43-18-44(42,35-22(27(38)39)15-19-7-3-1-4-8-19)36-23(28(40)41)16-20-9-5-2-6-10-20/h1-10,17,21-23H,11-16,18H2,(H,38,39)(H,40,41)(H2,35,36,42)(H3,30,32,33,34)/t22-,23-/m0/s1
InChIKeyKLWYUJOUTXAMCL-GOTSBHOMSA-N
XLogP2.72
TPSA206.61 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.62
LogP ≤ 52.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-3-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-3-phenylpropanoic acid (CID 67522929) is (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-3-phenylpropanoic acid is Nc1nc(NC2CC2)c2ncn(CCOCP(=O)(N[C@@H](Cc3ccccc3)C(=O)O)N[C@@H](Cc3ccccc3)C(=O)O)c2n1.
What is the InChIKey of (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-3-phenylpropanoic acid?
The InChIKey is KLWYUJOUTXAMCL-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H35N8O6P/c30-29-33-25(32-21-11-12-21)24-26(34-29)37(17-31-24)13-14-43-18-44(42,35-22(27(38)39)15-19-7-3-1-4-8-19)36-23(28(40)41)16-20-9-5-2-6-10-20/h1-10,17,21-23H,11-16,18H2,(H,38,39)(H,40,41)(H2,35,36,42)(H3,30,32,33,34)/t22-,23-/m0/s1.
What are the key properties of (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-3-phenylpropanoic acid has a molecular weight of 622.62 g/mol, XLogP of 2.72, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 67522929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).