[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-N-[2-[(2-chloroacetyl)amino]ethoxy-hydroxyphosphoryl]-N-[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]phosphonamidic acid

C25H42ClN7O11P2 — CID 155014448

IUPAC[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-N-[2-[(2-chloroacetyl)amino]ethoxy-hydroxyphosphoryl]-N-[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]phosphonamidic acid
SMILESCCCC(CCC)COC(=O)[C@H](C)N(P(=O)(O)OCCNC(=O)CCl)P(=O)(O)OC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]c(N)nc32)O1
InChIInChI=1S/C25H42ClN7O11P2/c1-4-6-17(7-5-2)13-41-24(36)16(3)33(45(37,38)42-11-10-28-19(34)12-26)46(39,40)43-14-18-8-9-20(44-18)32-15-29-21-22(32)30-25(27)31-23(21)35/h15-18,20H,4-14H2,1-3H3,(H,28,34)(H,37,38)(H,39,40)(H3,27,30,31,35)/t16-,18-,20+/m0/s1
InChIKeyKZEVGIBMGYDNCF-XKGZKEIXSA-N
MW714.05 g/mol
LogP2.42
Rot. Bonds19

About [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-N-[2-[(2-chloroacetyl)amino]ethoxy-hydroxyphosphoryl]-N-[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]phosphonamidic acid

[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-N-[2-[(2-chloroacetyl)amino]ethoxy-hydroxyphosphoryl]-N-[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]phosphonamidic acid (PubChem CID 155014448) has the molecular formula C25H42ClN7O11P2 and a molecular weight of 714.05 g/mol. Its IUPAC name is [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-N-[2-[(2-chloroacetyl)amino]ethoxy-hydroxyphosphoryl]-N-[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]phosphonamidic acid.

Molecular Properties

Compound Name[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-N-[2-[(2-chloroacetyl)amino]ethoxy-hydroxyphosphoryl]-N-[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]phosphonamidic acid
PubChem CID155014448
Molecular FormulaC25H42ClN7O11P2
Molecular Weight714.05 g/mol
Exact Mass713.21
IUPAC Name[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-N-[2-[(2-chloroacetyl)amino]ethoxy-hydroxyphosphoryl]-N-[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]phosphonamidic acid
SMILESCCCC(CCC)COC(=O)[C@H](C)N(P(=O)(O)OCCNC(=O)CCl)P(=O)(O)OC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]c(N)nc32)O1
InChIInChI=1S/C25H42ClN7O11P2/c1-4-6-17(7-5-2)13-41-24(36)16(3)33(45(37,38)42-11-10-28-19(34)12-26)46(39,40)43-14-18-8-9-20(44-18)32-15-29-21-22(32)30-25(27)31-23(21)35/h15-18,20H,4-14H2,1-3H3,(H,28,34)(H,37,38)(H,39,40)(H3,27,30,31,35)/t16-,18-,20+/m0/s1
InChIKeyKZEVGIBMGYDNCF-XKGZKEIXSA-N
XLogP2.42
TPSA250.52 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.05
LogP ≤ 52.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate
CID 155014470
[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-(prop-2-enoylamino)ethyl hydrogen phosphate
CID 136994240
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate
CID 136994261
[[(2S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136722914
sodium [[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 135445714
2-amino-9-[5-(methylphosphanyloxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 142386439
[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate
CID 137179132
[6-(2-amino-6-oxo-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate
CID 137179272
propan-2-yl (2S)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate
CID 159832960
[5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 137081386
[[5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-(7-oxophenoxazin-3-yl)oxyphosphoryl] hydrogen phosphate
CID 135626026
[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphinous acid
CID 170608283

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-N-[2-[(2-chloroacetyl)amino]ethoxy-hydroxyphosphoryl]-N-[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]phosphonamidic acid?
The IUPAC name of [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-N-[2-[(2-chloroacetyl)amino]ethoxy-hydroxyphosphoryl]-N-[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]phosphonamidic acid (CID 155014448) is [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-N-[2-[(2-chloroacetyl)amino]ethoxy-hydroxyphosphoryl]-N-[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]phosphonamidic acid.
What is the SMILES notation for [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-N-[2-[(2-chloroacetyl)amino]ethoxy-hydroxyphosphoryl]-N-[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]phosphonamidic acid?
The canonical SMILES for [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-N-[2-[(2-chloroacetyl)amino]ethoxy-hydroxyphosphoryl]-N-[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]phosphonamidic acid is CCCC(CCC)COC(=O)[C@H](C)N(P(=O)(O)OCCNC(=O)CCl)P(=O)(O)OC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]c(N)nc32)O1.
What is the InChIKey of [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-N-[2-[(2-chloroacetyl)amino]ethoxy-hydroxyphosphoryl]-N-[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]phosphonamidic acid?
The InChIKey is KZEVGIBMGYDNCF-XKGZKEIXSA-N. The full InChI is InChI=1S/C25H42ClN7O11P2/c1-4-6-17(7-5-2)13-41-24(36)16(3)33(45(37,38)42-11-10-28-19(34)12-26)46(39,40)43-14-18-8-9-20(44-18)32-15-29-21-22(32)30-25(27)31-23(21)35/h15-18,20H,4-14H2,1-3H3,(H,28,34)(H,37,38)(H,39,40)(H3,27,30,31,35)/t16-,18-,20+/m0/s1.
What are the key properties of [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-N-[2-[(2-chloroacetyl)amino]ethoxy-hydroxyphosphoryl]-N-[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]phosphonamidic acid?
[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-N-[2-[(2-chloroacetyl)amino]ethoxy-hydroxyphosphoryl]-N-[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]phosphonamidic acid has a molecular weight of 714.05 g/mol, XLogP of 2.42, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-N-[2-[(2-chloroacetyl)amino]ethoxy-hydroxyphosphoryl]-N-[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]phosphonamidic acid is sourced from PubChem (CID 155014448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).