2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methylphosphinic acid;9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]-6-methoxypurin-2-amine

C33H42N10O9P2 — CID 160868861

IUPAC2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methylphosphinic acid;9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]-6-methoxypurin-2-amine
SMILESCOc1nc(N)nc2c1ncn2CCOCP(=O)(OCc1ccccc1)OCc1ccccc1.COc1nc(N)nc2c1ncn2CCOCP(C)(=O)O
InChIInChI=1S/C23H26N5O5P.C10H16N5O4P/c1-30-22-20-21(26-23(24)27-22)28(16-25-20)12-13-31-17-34(29,32-14-18-8-4-2-5-9-18)33-15-19-10-6-3-7-11-19;1-18-9-7-8(13-10(11)14-9)15(5-12-7)3-4-19-6-20(2,16)17/h2-11,16H,12-15,17H2,1H3,(H2,24,26,27);5H,3-4,6H2,1-2H3,(H,16,17)(H2,11,13,14)
InChIKeySLMOHLZHXXSTLW-UHFFFAOYSA-N
MW784.71 g/mol
LogP4.31
Rot. Bonds18

About 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methylphosphinic acid;9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]-6-methoxypurin-2-amine

2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methylphosphinic acid;9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]-6-methoxypurin-2-amine (PubChem CID 160868861) has the molecular formula C33H42N10O9P2 and a molecular weight of 784.71 g/mol. Its IUPAC name is 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methylphosphinic acid;9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]-6-methoxypurin-2-amine.

Molecular Properties

Compound Name2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methylphosphinic acid;9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]-6-methoxypurin-2-amine
PubChem CID160868861
Molecular FormulaC33H42N10O9P2
Molecular Weight784.71 g/mol
Exact Mass784.26
IUPAC Name2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methylphosphinic acid;9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]-6-methoxypurin-2-amine
SMILESCOc1nc(N)nc2c1ncn2CCOCP(=O)(OCc1ccccc1)OCc1ccccc1.COc1nc(N)nc2c1ncn2CCOCP(C)(=O)O
InChIInChI=1S/C23H26N5O5P.C10H16N5O4P/c1-30-22-20-21(26-23(24)27-22)28(16-25-20)12-13-31-17-34(29,32-14-18-8-4-2-5-9-18)33-15-19-10-6-3-7-11-19;1-18-9-7-8(13-10(11)14-9)15(5-12-7)3-4-19-6-20(2,16)17/h2-11,16H,12-15,17H2,1H3,(H2,24,26,27);5H,3-4,6H2,1-2H3,(H,16,17)(H2,11,13,14)
InChIKeySLMOHLZHXXSTLW-UHFFFAOYSA-N
XLogP4.31
TPSA248.99 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.71
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
CID 134182935
ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
CID 170738027
6-methoxy-9-[2-(phenylmethoxyphosphanylmethoxy)ethyl]purin-2-amine
CID 177172491
9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]purin-6-amine
CID 10389201
2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinic acid
CID 118968337
2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953560
2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953547
ethyl 2-[[2-[2-amino-6-(hydroxymethyl)purin-9-yl]ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
CID 171459500
ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate
CID 177169827
6-chloro-9-[2-(dipropoxyphosphorylmethoxy)ethyl]purin-2-amine
CID 89383791
(2-amino-6-phenylmethoxypurin-9-yl)methanol
CID 91583081
2-amino-9-[2-[[[5-(4-chlorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 137014494

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methylphosphinic acid;9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]-6-methoxypurin-2-amine?
The IUPAC name of 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methylphosphinic acid;9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]-6-methoxypurin-2-amine (CID 160868861) is 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methylphosphinic acid;9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]-6-methoxypurin-2-amine.
What is the SMILES notation for 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methylphosphinic acid;9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]-6-methoxypurin-2-amine?
The canonical SMILES for 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methylphosphinic acid;9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]-6-methoxypurin-2-amine is COc1nc(N)nc2c1ncn2CCOCP(=O)(OCc1ccccc1)OCc1ccccc1.COc1nc(N)nc2c1ncn2CCOCP(C)(=O)O.
What is the InChIKey of 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methylphosphinic acid;9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]-6-methoxypurin-2-amine?
The InChIKey is SLMOHLZHXXSTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N5O5P.C10H16N5O4P/c1-30-22-20-21(26-23(24)27-22)28(16-25-20)12-13-31-17-34(29,32-14-18-8-4-2-5-9-18)33-15-19-10-6-3-7-11-19;1-18-9-7-8(13-10(11)14-9)15(5-12-7)3-4-19-6-20(2,16)17/h2-11,16H,12-15,17H2,1H3,(H2,24,26,27);5H,3-4,6H2,1-2H3,(H,16,17)(H2,11,13,14).
What are the key properties of 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methylphosphinic acid;9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]-6-methoxypurin-2-amine?
2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methylphosphinic acid;9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]-6-methoxypurin-2-amine has a molecular weight of 784.71 g/mol, XLogP of 4.31, 18 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methylphosphinic acid;9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]-6-methoxypurin-2-amine is sourced from PubChem (CID 160868861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).