[[(4R)-4-(6-aminopurin-9-yl)-4-methoxy-2-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C21H32N5O15P3S — CID 174034353

IUPAC[[(4R)-4-(6-aminopurin-9-yl)-4-methoxy-2-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCOc1cc(OC)c(CSCOC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@@H](OC)n2cnc3c(N)ncnc32)c(OC)c1
InChIInChI=1S/C21H32N5O15P3S/c1-34-13-5-16(35-2)15(17(6-13)36-3)9-45-12-38-14(8-39-43(30,31)41-44(32,33)40-42(27,28)29)7-18(37-4)26-11-25-19-20(22)23-10-24-21(19)26/h5-6,10-11,14,18H,7-9,12H2,1-4H3,(H,30,31)(H,32,33)(H2,22,23,24)(H2,27,28,29)/t14?,18-/m1/s1
InChIKeyXAYIMZPZCAHVBP-XPKAQORNSA-N
MW719.50 g/mol
LogP2.59
Rot. Bonds19

About [[(4R)-4-(6-aminopurin-9-yl)-4-methoxy-2-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(4R)-4-(6-aminopurin-9-yl)-4-methoxy-2-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 174034353) has the molecular formula C21H32N5O15P3S and a molecular weight of 719.50 g/mol. Its IUPAC name is [[(4R)-4-(6-aminopurin-9-yl)-4-methoxy-2-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(4R)-4-(6-aminopurin-9-yl)-4-methoxy-2-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID174034353
Molecular FormulaC21H32N5O15P3S
Molecular Weight719.50 g/mol
Exact Mass719.08
IUPAC Name[[(4R)-4-(6-aminopurin-9-yl)-4-methoxy-2-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCOc1cc(OC)c(CSCOC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@@H](OC)n2cnc3c(N)ncnc32)c(OC)c1
InChIInChI=1S/C21H32N5O15P3S/c1-34-13-5-16(35-2)15(17(6-13)36-3)9-45-12-38-14(8-39-43(30,31)41-44(32,33)40-42(27,28)29)7-18(37-4)26-11-25-19-20(22)23-10-24-21(19)26/h5-6,10-11,14,18H,7-9,12H2,1-4H3,(H,30,31)(H,32,33)(H2,22,23,24)(H2,27,28,29)/t14?,18-/m1/s1
InChIKeyXAYIMZPZCAHVBP-XPKAQORNSA-N
XLogP2.59
TPSA275.59 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.50
LogP ≤ 52.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 176747702
[2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid
CID 68654544
[[(2S)-2-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-N-[[[(2S)-2-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphonamidic acid
CID 90065213
[1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate
CID 175123312
[[2-[1-(6-aminopurin-9-yl)ethoxy]-3-chloropropoxy]-hydroxyphosphoryl] dimethoxyphosphoryl methyl phosphate
CID 123181386
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 139341910
(3R,5R)-5-(6-aminopurin-9-yl)-5-methoxypentane-1,3-diol
CID 139454133
[[(1R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dimethoxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 154589599
[(6-aminopurin-9-yl)-methoxymethyl] methyl hydrogen phosphate
CID 134423839
[[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-[[[[(2S)-2-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
CID 136994055
[[(1R,4R)-4-(6-aminopurin-9-yl)-3,3-dimethylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 166711791
[3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid
CID 25212692

Frequently Asked Questions

What is the IUPAC name of [[(4R)-4-(6-aminopurin-9-yl)-4-methoxy-2-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(4R)-4-(6-aminopurin-9-yl)-4-methoxy-2-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 174034353) is [[(4R)-4-(6-aminopurin-9-yl)-4-methoxy-2-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(4R)-4-(6-aminopurin-9-yl)-4-methoxy-2-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(4R)-4-(6-aminopurin-9-yl)-4-methoxy-2-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is COc1cc(OC)c(CSCOC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@@H](OC)n2cnc3c(N)ncnc32)c(OC)c1.
What is the InChIKey of [[(4R)-4-(6-aminopurin-9-yl)-4-methoxy-2-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is XAYIMZPZCAHVBP-XPKAQORNSA-N. The full InChI is InChI=1S/C21H32N5O15P3S/c1-34-13-5-16(35-2)15(17(6-13)36-3)9-45-12-38-14(8-39-43(30,31)41-44(32,33)40-42(27,28)29)7-18(37-4)26-11-25-19-20(22)23-10-24-21(19)26/h5-6,10-11,14,18H,7-9,12H2,1-4H3,(H,30,31)(H,32,33)(H2,22,23,24)(H2,27,28,29)/t14?,18-/m1/s1.
What are the key properties of [[(4R)-4-(6-aminopurin-9-yl)-4-methoxy-2-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(4R)-4-(6-aminopurin-9-yl)-4-methoxy-2-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 719.50 g/mol, XLogP of 2.59, 19 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4R)-4-(6-aminopurin-9-yl)-4-methoxy-2-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 174034353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).