2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate);6-methoxy-9-[2-[[(5-methylfuran-2-yl)methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]purin-2-amine;6-methoxy-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]purin-2-amine — IUPAC name, SMILES, InChIKey & properties

Name: 2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate);6-methoxy-9-[2-[[(5-methylfuran-2-yl)methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]purin-2-amine;6-methoxy-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]purin-2-amine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate);6-methoxy-9-[2-[[(5-methylfuran-2-yl)methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]purin-2-amine;6-methoxy-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]purin-2-amine

2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate);6-methoxy-9-[2-[[(5-methylfuran-2-yl)methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]purin-2-amine;6-methoxy-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]purin-2-amine (PubChem CID 158422295) has the molecular formula C97H126N27O26P5 and a molecular weight of 2241.11 g/mol. Its IUPAC name is 2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate);6-methoxy-9-[2-[[(5-methylfuran-2-yl)methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]purin-2-amine;6-methoxy-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]purin-2-amine.

Molecular Properties

Compound Name	2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate);6-methoxy-9-[2-[[(5-methylfuran-2-yl)methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]purin-2-amine;6-methoxy-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]purin-2-amine
PubChem CID	158422295
Molecular Formula	C97H126N27O26P5
Molecular Weight	2241.11 g/mol
Exact Mass	2239.81
IUPAC Name	2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate);6-methoxy-9-[2-[[(5-methylfuran-2-yl)methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]purin-2-amine;6-methoxy-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]purin-2-amine
SMILES	CCOC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(OC)nc(N)nc21)OCc1ccccc1.CCOC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(OC)nc(N)nc21)OCc1ccccc1.COc1nc(N)nc2c1ncn2CCOCP(=O)(OCc1ccccc1)OCc1ccc(C)o1.COc1nc(N)nc2c1ncn2CCOCP(C)(=O)OCc1ccccc1.CP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1
InChI	InChI=1S/C22H26N5O6P.2C21H29N6O6P.C17H22N5O4P.C16H20N5O4P/c1-16-8-9-18(33-16)13-32-34(28,31-12-17-6-4-3-5-7-17)15-30-11-10-27-14-24-19-20(27)25-22(23)26-21(19)29-2;21-4-32-20(28)15(2)26-34(29,33-12-16-8-6-5-7-9-16)14-31-11-10-27-13-23-17-18(27)24-21(22)25-19(17)30-3;1-24-16-14-15(20-17(18)21-16)22(11-19-14)8-9-25-12-27(2,23)26-10-13-6-4-3-5-7-13;1-26(23,25-9-12-5-3-2-4-6-12)11-24-8-7-21-10-18-13-14(21)19-16(17)20-15(13)22/h3-9,14H,10-13,15H2,1-2H3,(H2,23,25,26);25-9,13,15H,4,10-12,14H2,1-3H3,(H,26,29)(H2,22,24,25);3-7,11H,8-10,12H2,1-2H3,(H2,18,20,21);2-6,10H,7-9,11H2,1H3,(H3,17,19,20,22)/t;2*15-,34?;;/m.11../s1
InChIKey	HAQAZFVJBVGTMG-RUQGYHMXSA-N
XLogP	12.92
TPSA	681.67 Å²
H-Bond Donors	8
H-Bond Acceptors	50
Rotatable Bonds	55
Heavy Atoms	155
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2241.11
LogP ≤ 5	12.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

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

Analyze 2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate);6-methoxy-9-[2-[[(5-methylfuran-2-yl)methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]purin-2-amine;6-methoxy-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]purin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate);6-methoxy-9-[2-[[(5-methylfuran-2-yl)methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]purin-2-amine;6-methoxy-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]purin-2-amine?

The IUPAC name of 2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate);6-methoxy-9-[2-[[(5-methylfuran-2-yl)methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]purin-2-amine;6-methoxy-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]purin-2-amine (CID 158422295) is 2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate);6-methoxy-9-[2-[[(5-methylfuran-2-yl)methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]purin-2-amine;6-methoxy-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]purin-2-amine.

What is the SMILES notation for 2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate);6-methoxy-9-[2-[[(5-methylfuran-2-yl)methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]purin-2-amine;6-methoxy-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]purin-2-amine?

The canonical SMILES for 2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate);6-methoxy-9-[2-[[(5-methylfuran-2-yl)methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]purin-2-amine;6-methoxy-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]purin-2-amine is CCOC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(OC)nc(N)nc21)OCc1ccccc1.CCOC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(OC)nc(N)nc21)OCc1ccccc1.COc1nc(N)nc2c1ncn2CCOCP(=O)(OCc1ccccc1)OCc1ccc(C)o1.COc1nc(N)nc2c1ncn2CCOCP(C)(=O)OCc1ccccc1.CP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.

What is the InChIKey of 2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate);6-methoxy-9-[2-[[(5-methylfuran-2-yl)methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]purin-2-amine;6-methoxy-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]purin-2-amine?

The InChIKey is HAQAZFVJBVGTMG-RUQGYHMXSA-N. The full InChI is InChI=1S/C22H26N5O6P.2C21H29N6O6P.C17H22N5O4P.C16H20N5O4P/c1-16-8-9-18(33-16)13-32-34(28,31-12-17-6-4-3-5-7-17)15-30-11-10-27-14-24-19-20(27)25-22(23)26-21(19)29-2;2*1-4-32-20(28)15(2)26-34(29,33-12-16-8-6-5-7-9-16)14-31-11-10-27-13-23-17-18(27)24-21(22)25-19(17)30-3;1-24-16-14-15(20-17(18)21-16)22(11-19-14)8-9-25-12-27(2,23)26-10-13-6-4-3-5-7-13;1-26(23,25-9-12-5-3-2-4-6-12)11-24-8-7-21-10-18-13-14(21)19-16(17)20-15(13)22/h3-9,14H,10-13,15H2,1-2H3,(H2,23,25,26);2*5-9,13,15H,4,10-12,14H2,1-3H3,(H,26,29)(H2,22,24,25);3-7,11H,8-10,12H2,1-2H3,(H2,18,20,21);2-6,10H,7-9,11H2,1H3,(H3,17,19,20,22)/t;2*15-,34?;;/m.11../s1.

What are the key properties of 2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate);6-methoxy-9-[2-[[(5-methylfuran-2-yl)methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]purin-2-amine;6-methoxy-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]purin-2-amine?

Where does this data come from?

All data for 2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate);6-methoxy-9-[2-[[(5-methylfuran-2-yl)methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]purin-2-amine;6-methoxy-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]purin-2-amine is sourced from PubChem (CID 158422295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).