methyl (2S,3R)-3-[[(2R,3S,5R)-3-acetyloxy-5-[6-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]oxy-2-(prop-2-enoxycarbonylamino)butanoate

C32H39N6O12P — CID 102329021

IUPACmethyl (2S,3R)-3-[[(2R,3S,5R)-3-acetyloxy-5-[6-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]oxy-2-(prop-2-enoxycarbonylamino)butanoate
SMILESC=CCOC(=O)N[C@H](C(=O)OC)[C@@H](C)OP(=O)(OCC=C)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)Cc4ccccc4)ncnc32)C[C@@H]1OC(C)=O
InChIInChI=1S/C32H39N6O12P/c1-6-13-45-32(42)37-27(31(41)44-5)20(3)50-51(43,46-14-7-2)47-17-24-23(48-21(4)39)16-26(49-24)38-19-35-28-29(33-18-34-30(28)38)36-25(40)15-22-11-9-8-10-12-22/h6-12,18-20,23-24,26-27H,1-2,13-17H2,3-5H3,(H,37,42)(H,33,34,36,40)/t20-,23+,24-,26-,27+,51?/m1/s1
InChIKeyWLAMXIPOSMJIIE-YVHAUSTISA-N
MW730.67 g/mol
LogP3.41
Rot. Bonds18

About methyl (2S,3R)-3-[[(2R,3S,5R)-3-acetyloxy-5-[6-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]oxy-2-(prop-2-enoxycarbonylamino)butanoate

methyl (2S,3R)-3-[[(2R,3S,5R)-3-acetyloxy-5-[6-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]oxy-2-(prop-2-enoxycarbonylamino)butanoate (PubChem CID 102329021) has the molecular formula C32H39N6O12P and a molecular weight of 730.67 g/mol. Its IUPAC name is methyl (2S,3R)-3-[[(2R,3S,5R)-3-acetyloxy-5-[6-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]oxy-2-(prop-2-enoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[[(2R,3S,5R)-3-acetyloxy-5-[6-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]oxy-2-(prop-2-enoxycarbonylamino)butanoate
PubChem CID102329021
Molecular FormulaC32H39N6O12P
Molecular Weight730.67 g/mol
Exact Mass730.24
IUPAC Namemethyl (2S,3R)-3-[[(2R,3S,5R)-3-acetyloxy-5-[6-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]oxy-2-(prop-2-enoxycarbonylamino)butanoate
SMILESC=CCOC(=O)N[C@H](C(=O)OC)[C@@H](C)OP(=O)(OCC=C)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)Cc4ccccc4)ncnc32)C[C@@H]1OC(C)=O
InChIInChI=1S/C32H39N6O12P/c1-6-13-45-32(42)37-27(31(41)44-5)20(3)50-51(43,46-14-7-2)47-17-24-23(48-21(4)39)16-26(49-24)38-19-35-28-29(33-18-34-30(28)38)36-25(40)15-22-11-9-8-10-12-22/h6-12,18-20,23-24,26-27H,1-2,13-17H2,3-5H3,(H,37,42)(H,33,34,36,40)/t20-,23+,24-,26-,27+,51?/m1/s1
InChIKeyWLAMXIPOSMJIIE-YVHAUSTISA-N
XLogP3.41
TPSA217.62 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.67
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl (2S,3R)-3-[[(2R,3S,5R)-3-acetyloxy-5-[6-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]oxy-2-(prop-2-enoxycarbonylamino)butanoate with MolForge

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Related Compounds

[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
[(2R,3S,5R)-3-acetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-sulfidophosphanium
CID 102348816
[(2R,3S,5R)-3-acetyloxy-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate
CID 53244322
[5-[6-(ethenoxycarbonylamino)purin-9-yl]-2-(ethenoxycarbonyloxymethyl)oxolan-3-yl] ethenyl carbonate
CID 58827434
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
CID 11663971
[(2R,5S,6R,7R)-2-(6-acetamidopurin-9-yl)-5,6-diacetyloxy-7-(hydroxymethyl)oxepan-4-yl] acetate
CID 71207127
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate
CID 10960915
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
[(2R,3R,4R,5R)-4-[[(2R,3R,4R,5R)-4-acetyloxy-3-[[(2R,3R,4R,5R)-4-acetyloxy-5-(6-benzamidopurin-9-yl)-3-prop-2-enoxyoxolan-2-yl]methoxy]-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methoxy]-2-(6-benzamidopurin-9-yl)-5-(methoxymethyl)oxolan-3-yl] acetate
CID 102389564
[(2R,5R)-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-[6-(prop-2-enylamino)purin-9-yl]oxolan-3-yl] methyl hydrogen phosphate
CID 59991695
N-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 166508240
[(2S,3S,5S)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5S)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(4-chlorophenoxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate
CID 124717290

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[[(2R,3S,5R)-3-acetyloxy-5-[6-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]oxy-2-(prop-2-enoxycarbonylamino)butanoate?
The IUPAC name of methyl (2S,3R)-3-[[(2R,3S,5R)-3-acetyloxy-5-[6-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]oxy-2-(prop-2-enoxycarbonylamino)butanoate (CID 102329021) is methyl (2S,3R)-3-[[(2R,3S,5R)-3-acetyloxy-5-[6-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]oxy-2-(prop-2-enoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (2S,3R)-3-[[(2R,3S,5R)-3-acetyloxy-5-[6-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]oxy-2-(prop-2-enoxycarbonylamino)butanoate?
The canonical SMILES for methyl (2S,3R)-3-[[(2R,3S,5R)-3-acetyloxy-5-[6-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]oxy-2-(prop-2-enoxycarbonylamino)butanoate is C=CCOC(=O)N[C@H](C(=O)OC)[C@@H](C)OP(=O)(OCC=C)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)Cc4ccccc4)ncnc32)C[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3R)-3-[[(2R,3S,5R)-3-acetyloxy-5-[6-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]oxy-2-(prop-2-enoxycarbonylamino)butanoate?
The InChIKey is WLAMXIPOSMJIIE-YVHAUSTISA-N. The full InChI is InChI=1S/C32H39N6O12P/c1-6-13-45-32(42)37-27(31(41)44-5)20(3)50-51(43,46-14-7-2)47-17-24-23(48-21(4)39)16-26(49-24)38-19-35-28-29(33-18-34-30(28)38)36-25(40)15-22-11-9-8-10-12-22/h6-12,18-20,23-24,26-27H,1-2,13-17H2,3-5H3,(H,37,42)(H,33,34,36,40)/t20-,23+,24-,26-,27+,51?/m1/s1.
What are the key properties of methyl (2S,3R)-3-[[(2R,3S,5R)-3-acetyloxy-5-[6-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]oxy-2-(prop-2-enoxycarbonylamino)butanoate?
methyl (2S,3R)-3-[[(2R,3S,5R)-3-acetyloxy-5-[6-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]oxy-2-(prop-2-enoxycarbonylamino)butanoate has a molecular weight of 730.67 g/mol, XLogP of 3.41, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-[[(2R,3S,5R)-3-acetyloxy-5-[6-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]oxy-2-(prop-2-enoxycarbonylamino)butanoate is sourced from PubChem (CID 102329021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).