2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[2-[[(1S)-1-carboxyethyl]amino]butan-2-yl]-oxophosphanium

C18H29N7O4P+ — CID 71127564

IUPAC2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[2-[[(1S)-1-carboxyethyl]amino]butan-2-yl]-oxophosphanium
SMILESCCC(C)(N[C@@H](C)C(=O)O)[P+](=O)COCCn1cnc2c(NC3CC3)nc(N)nc21
InChIInChI=1S/C18H28N7O4P/c1-4-18(3,24-11(2)16(26)27)30(28)10-29-8-7-25-9-20-13-14(21-12-5-6-12)22-17(19)23-15(13)25/h9,11-12,24H,4-8,10H2,1-3H3,(H3-,19,21,22,23,26,27)/p+1/t11-,18?/m0/s1
InChIKeyIWJORTMHFOHXLI-FAQQKDIKSA-O
MW438.45 g/mol
LogP1.97
Rot. Bonds12

About 2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[2-[[(1S)-1-carboxyethyl]amino]butan-2-yl]-oxophosphanium

2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[2-[[(1S)-1-carboxyethyl]amino]butan-2-yl]-oxophosphanium (PubChem CID 71127564) has the molecular formula C18H29N7O4P+ and a molecular weight of 438.45 g/mol. Its IUPAC name is 2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[2-[[(1S)-1-carboxyethyl]amino]butan-2-yl]-oxophosphanium.

Molecular Properties

Compound Name2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[2-[[(1S)-1-carboxyethyl]amino]butan-2-yl]-oxophosphanium
PubChem CID71127564
Molecular FormulaC18H29N7O4P+
Molecular Weight438.45 g/mol
Exact Mass438.20
IUPAC Name2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[2-[[(1S)-1-carboxyethyl]amino]butan-2-yl]-oxophosphanium
SMILESCCC(C)(N[C@@H](C)C(=O)O)[P+](=O)COCCn1cnc2c(NC3CC3)nc(N)nc21
InChIInChI=1S/C18H28N7O4P/c1-4-18(3,24-11(2)16(26)27)30(28)10-29-8-7-25-9-20-13-14(21-12-5-6-12)22-17(19)23-15(13)25/h9,11-12,24H,4-8,10H2,1-3H3,(H3-,19,21,22,23,26,27)/p+1/t11-,18?/m0/s1
InChIKeyIWJORTMHFOHXLI-FAQQKDIKSA-O
XLogP1.97
TPSA157.28 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[2-[[(1S)-1-carboxyethyl]amino]butan-2-yl]-oxophosphanium?
The IUPAC name of 2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[2-[[(1S)-1-carboxyethyl]amino]butan-2-yl]-oxophosphanium (CID 71127564) is 2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[2-[[(1S)-1-carboxyethyl]amino]butan-2-yl]-oxophosphanium.
What is the SMILES notation for 2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[2-[[(1S)-1-carboxyethyl]amino]butan-2-yl]-oxophosphanium?
The canonical SMILES for 2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[2-[[(1S)-1-carboxyethyl]amino]butan-2-yl]-oxophosphanium is CCC(C)(N[C@@H](C)C(=O)O)[P+](=O)COCCn1cnc2c(NC3CC3)nc(N)nc21.
What is the InChIKey of 2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[2-[[(1S)-1-carboxyethyl]amino]butan-2-yl]-oxophosphanium?
The InChIKey is IWJORTMHFOHXLI-FAQQKDIKSA-O. The full InChI is InChI=1S/C18H28N7O4P/c1-4-18(3,24-11(2)16(26)27)30(28)10-29-8-7-25-9-20-13-14(21-12-5-6-12)22-17(19)23-15(13)25/h9,11-12,24H,4-8,10H2,1-3H3,(H3-,19,21,22,23,26,27)/p+1/t11-,18?/m0/s1.
What are the key properties of 2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[2-[[(1S)-1-carboxyethyl]amino]butan-2-yl]-oxophosphanium?
2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[2-[[(1S)-1-carboxyethyl]amino]butan-2-yl]-oxophosphanium has a molecular weight of 438.45 g/mol, XLogP of 1.97, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[2-[[(1S)-1-carboxyethyl]amino]butan-2-yl]-oxophosphanium is sourced from PubChem (CID 71127564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).