[[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate

C28H35BrN5O14P3 — CID 73354345

IUPAC[[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate
SMILESC[C@]12CC[C@@H]3c4ccc(OP(=O)(O)OP(=O)(O)OC[C@H]5O[C@@H](n6c(Br)nc7c(N)ncnc76)[C@H](O)[C@@H]5OP(=O)(O)O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C28H35BrN5O14P3/c1-28-9-8-16-15-5-3-14(10-13(15)2-4-17(16)18(28)6-7-20(28)35)46-51(42,43)48-50(40,41)44-11-19-23(47-49(37,38)39)22(36)26(45-19)34-25-21(33-27(34)29)24(30)31-12-32-25/h3,5,10,12,16-19,22-23,26,36H,2,4,6-9,11H2,1H3,(H,40,41)(H,42,43)(H2,30,31,32)(H2,37,38,39)/t16-,17-,18+,19-,22-,23-,26-,28+/m1/s1
InChIKeyIBESMIYKZNLCLL-FRRZBBAVSA-N
MW838.43 g/mol
LogP3.65
Rot. Bonds10

About [[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate

[[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate (PubChem CID 73354345) has the molecular formula C28H35BrN5O14P3 and a molecular weight of 838.43 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate
PubChem CID73354345
Molecular FormulaC28H35BrN5O14P3
Molecular Weight838.43 g/mol
Exact Mass837.06
IUPAC Name[[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate
SMILESC[C@]12CC[C@@H]3c4ccc(OP(=O)(O)OP(=O)(O)OC[C@H]5O[C@@H](n6c(Br)nc7c(N)ncnc76)[C@H](O)[C@@H]5OP(=O)(O)O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C28H35BrN5O14P3/c1-28-9-8-16-15-5-3-14(10-13(15)2-4-17(16)18(28)6-7-20(28)35)46-51(42,43)48-50(40,41)44-11-19-23(47-49(37,38)39)22(36)26(45-19)34-25-21(33-27(34)29)24(30)31-12-32-25/h3,5,10,12,16-19,22-23,26,36H,2,4,6-9,11H2,1H3,(H,40,41)(H,42,43)(H2,30,31,32)(H2,37,38,39)/t16-,17-,18+,19-,22-,23-,26-,28+/m1/s1
InChIKeyIBESMIYKZNLCLL-FRRZBBAVSA-N
XLogP3.65
TPSA285.20 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.43
LogP ≤ 53.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate (CID 73354345) is [[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate is C[C@]12CC[C@@H]3c4ccc(OP(=O)(O)OP(=O)(O)OC[C@H]5O[C@@H](n6c(Br)nc7c(N)ncnc76)[C@H](O)[C@@H]5OP(=O)(O)O)cc4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate?
The InChIKey is IBESMIYKZNLCLL-FRRZBBAVSA-N. The full InChI is InChI=1S/C28H35BrN5O14P3/c1-28-9-8-16-15-5-3-14(10-13(15)2-4-17(16)18(28)6-7-20(28)35)46-51(42,43)48-50(40,41)44-11-19-23(47-49(37,38)39)22(36)26(45-19)34-25-21(33-27(34)29)24(30)31-12-32-25/h3,5,10,12,16-19,22-23,26,36H,2,4,6-9,11H2,1H3,(H,40,41)(H,42,43)(H2,30,31,32)(H2,37,38,39)/t16-,17-,18+,19-,22-,23-,26-,28+/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate?
[[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate has a molecular weight of 838.43 g/mol, XLogP of 3.65, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate is sourced from PubChem (CID 73354345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).