(3R)-3-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]butan-2-one

C20H27N6O5P — CID 126549967

IUPAC(3R)-3-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]butan-2-one
SMILESCOc1nc(N)nc2c1ncn2CCOCP(=O)(N[C@H](C)C(C)=O)OCc1ccccc1
InChIInChI=1S/C20H27N6O5P/c1-14(15(2)27)25-32(28,31-11-16-7-5-4-6-8-16)13-30-10-9-26-12-22-17-18(26)23-20(21)24-19(17)29-3/h4-8,12,14H,9-11,13H2,1-3H3,(H,25,28)(H2,21,23,24)/t14-,32?/m1/s1
InChIKeyIEPPVTNWLVOTGW-BUBDEBHSSA-N
MW462.45 g/mol
LogP2.37
Rot. Bonds12

About (3R)-3-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]butan-2-one

(3R)-3-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]butan-2-one (PubChem CID 126549967) has the molecular formula C20H27N6O5P and a molecular weight of 462.45 g/mol. Its IUPAC name is (3R)-3-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]butan-2-one.

Molecular Properties

Compound Name(3R)-3-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]butan-2-one
PubChem CID126549967
Molecular FormulaC20H27N6O5P
Molecular Weight462.45 g/mol
Exact Mass462.18
IUPAC Name(3R)-3-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]butan-2-one
SMILESCOc1nc(N)nc2c1ncn2CCOCP(=O)(N[C@H](C)C(C)=O)OCc1ccccc1
InChIInChI=1S/C20H27N6O5P/c1-14(15(2)27)25-32(28,31-11-16-7-5-4-6-8-16)13-30-10-9-26-12-22-17-18(26)23-20(21)24-19(17)29-3/h4-8,12,14H,9-11,13H2,1-3H3,(H,25,28)(H2,21,23,24)/t14-,32?/m1/s1
InChIKeyIEPPVTNWLVOTGW-BUBDEBHSSA-N
XLogP2.37
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 52.37
H-Bond Donors ≤ 52
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 (3R)-3-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]butan-2-one?
The IUPAC name of (3R)-3-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]butan-2-one (CID 126549967) is (3R)-3-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]butan-2-one.
What is the SMILES notation for (3R)-3-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]butan-2-one?
The canonical SMILES for (3R)-3-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]butan-2-one is COc1nc(N)nc2c1ncn2CCOCP(=O)(N[C@H](C)C(C)=O)OCc1ccccc1.
What is the InChIKey of (3R)-3-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]butan-2-one?
The InChIKey is IEPPVTNWLVOTGW-BUBDEBHSSA-N. The full InChI is InChI=1S/C20H27N6O5P/c1-14(15(2)27)25-32(28,31-11-16-7-5-4-6-8-16)13-30-10-9-26-12-22-17-18(26)23-20(21)24-19(17)29-3/h4-8,12,14H,9-11,13H2,1-3H3,(H,25,28)(H2,21,23,24)/t14-,32?/m1/s1.
What are the key properties of (3R)-3-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]butan-2-one?
(3R)-3-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]butan-2-one has a molecular weight of 462.45 g/mol, XLogP of 2.37, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]butan-2-one is sourced from PubChem (CID 126549967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).