2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;6-methoxy-9-[2-[[phenylmethoxy(propoxy)phosphoryl]methoxy]ethyl]purin-2-amine

C57H76N17O15P3 — CID 159798399

IUPAC2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;6-methoxy-9-[2-[[phenylmethoxy(propoxy)phosphoryl]methoxy]ethyl]purin-2-amine
SMILESCC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.CC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.CCCOP(=O)(COCCn1cnc2c(OC)nc(N)nc21)OCc1ccccc1
InChIInChI=1S/2C19H25N6O5P.C19H26N5O5P/c2*1-13(14(2)26)24-31(28,30-10-15-6-4-3-5-7-15)12-29-9-8-25-11-21-16-17(25)22-19(20)23-18(16)27;1-3-10-28-30(25,29-12-15-7-5-4-6-8-15)14-27-11-9-24-13-21-16-17(24)22-19(20)23-18(16)26-2/h2*3-7,11,13H,8-10,12H2,1-2H3,(H,24,28)(H3,20,22,23,27);4-8,13H,3,9-12,14H2,1-2H3,(H2,20,22,23)/t2*13-,31?;/m10./s1
InChIKeyNJLSYRYIZRTGDD-XFJSRFTDSA-N
MW1332.26 g/mol
LogP6.53
Rot. Bonds34

About 2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;6-methoxy-9-[2-[[phenylmethoxy(propoxy)phosphoryl]methoxy]ethyl]purin-2-amine

2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;6-methoxy-9-[2-[[phenylmethoxy(propoxy)phosphoryl]methoxy]ethyl]purin-2-amine (PubChem CID 159798399) has the molecular formula C57H76N17O15P3 and a molecular weight of 1332.26 g/mol. Its IUPAC name is 2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;6-methoxy-9-[2-[[phenylmethoxy(propoxy)phosphoryl]methoxy]ethyl]purin-2-amine.

Molecular Properties

Compound Name2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;6-methoxy-9-[2-[[phenylmethoxy(propoxy)phosphoryl]methoxy]ethyl]purin-2-amine
PubChem CID159798399
Molecular FormulaC57H76N17O15P3
Molecular Weight1332.26 g/mol
Exact Mass1331.49
IUPAC Name2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;6-methoxy-9-[2-[[phenylmethoxy(propoxy)phosphoryl]methoxy]ethyl]purin-2-amine
SMILESCC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.CC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.CCCOP(=O)(COCCn1cnc2c(OC)nc(N)nc21)OCc1ccccc1
InChIInChI=1S/2C19H25N6O5P.C19H26N5O5P/c2*1-13(14(2)26)24-31(28,30-10-15-6-4-3-5-7-15)12-29-9-8-25-11-21-16-17(25)22-19(20)23-18(16)27;1-3-10-28-30(25,29-12-15-7-5-4-6-8-15)14-27-11-9-24-13-21-16-17(24)22-19(20)23-18(16)26-2/h2*3-7,11,13H,8-10,12H2,1-2H3,(H,24,28)(H3,20,22,23,27);4-8,13H,3,9-12,14H2,1-2H3,(H2,20,22,23)/t2*13-,31?;/m10./s1
InChIKeyNJLSYRYIZRTGDD-XFJSRFTDSA-N
XLogP6.53
TPSA432.05 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds34
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001332.26
LogP ≤ 56.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;6-methoxy-9-[2-[[phenylmethoxy(propoxy)phosphoryl]methoxy]ethyl]purin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

benzyl (2S)-2-[[[4-(2-amino-6-methoxy-purin-9-yl)-2-[[[[(1S)-2-benzyloxy-1-methyl-2-oxo-ethyl]amino]-phenoxy-phosphoryl]oxymethyl]butoxy]-phenoxy-phosphoryl]amino]propanoate
CID 137637937
(3S)-3-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]butan-2-one
CID 57724851
ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
CID 118968033
ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
CID 118968037
(3R)-3-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]butan-2-one
CID 126549967
(3S)-3-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]butan-2-one
CID 126549969
Ethyl 2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
CID 134182935
2-amino-9-propan-2-yl-1H-purin-6-one;4-amino-1-propan-2-ylpyrimidin-2-one;N-(2-oxo-1-propan-2-ylpyrimidin-4-yl)benzamide;N-(6-phenylmethoxy-9-propan-2-ylpurin-2-yl)benzamide;1-propan-2-ylpyrimidine-2,4-dione
CID 157074162
2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;propan-2-yl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-aminopropanoate;dihydrochloride
CID 157160865
2-amino-9-[3-fluoro-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]-1H-purin-6-one;2-imino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-5H-purin-6-one;methane;9-[2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 157603036
propan-2-yl (2R)-2-[[[(2S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 158318149
2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl 2-methylpropanoate
CID 158579647

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;6-methoxy-9-[2-[[phenylmethoxy(propoxy)phosphoryl]methoxy]ethyl]purin-2-amine?
The IUPAC name of 2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;6-methoxy-9-[2-[[phenylmethoxy(propoxy)phosphoryl]methoxy]ethyl]purin-2-amine (CID 159798399) is 2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;6-methoxy-9-[2-[[phenylmethoxy(propoxy)phosphoryl]methoxy]ethyl]purin-2-amine.
What is the SMILES notation for 2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;6-methoxy-9-[2-[[phenylmethoxy(propoxy)phosphoryl]methoxy]ethyl]purin-2-amine?
The canonical SMILES for 2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;6-methoxy-9-[2-[[phenylmethoxy(propoxy)phosphoryl]methoxy]ethyl]purin-2-amine is CC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.CC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.CCCOP(=O)(COCCn1cnc2c(OC)nc(N)nc21)OCc1ccccc1.
What is the InChIKey of 2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;6-methoxy-9-[2-[[phenylmethoxy(propoxy)phosphoryl]methoxy]ethyl]purin-2-amine?
The InChIKey is NJLSYRYIZRTGDD-XFJSRFTDSA-N. The full InChI is InChI=1S/2C19H25N6O5P.C19H26N5O5P/c2*1-13(14(2)26)24-31(28,30-10-15-6-4-3-5-7-15)12-29-9-8-25-11-21-16-17(25)22-19(20)23-18(16)27;1-3-10-28-30(25,29-12-15-7-5-4-6-8-15)14-27-11-9-24-13-21-16-17(24)22-19(20)23-18(16)26-2/h2*3-7,11,13H,8-10,12H2,1-2H3,(H,24,28)(H3,20,22,23,27);4-8,13H,3,9-12,14H2,1-2H3,(H2,20,22,23)/t2*13-,31?;/m10./s1.
What are the key properties of 2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;6-methoxy-9-[2-[[phenylmethoxy(propoxy)phosphoryl]methoxy]ethyl]purin-2-amine?
2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;6-methoxy-9-[2-[[phenylmethoxy(propoxy)phosphoryl]methoxy]ethyl]purin-2-amine has a molecular weight of 1332.26 g/mol, XLogP of 6.53, 34 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;6-methoxy-9-[2-[[phenylmethoxy(propoxy)phosphoryl]methoxy]ethyl]purin-2-amine is sourced from PubChem (CID 159798399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).