[(2R,3S,5R)-5-[6-benzoyloxy-2-[[(2S,3S)-2-hydroxy-3-pentacyclo[12.3.1.04,17.07,16.010,15]octadeca-1(18),4(17),5,7(16),8,10(15),11,13-octaenyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium

C35H26N5O8P — CID 10581218

IUPAC[(2R,3S,5R)-5-[6-benzoyloxy-2-[[(2S,3S)-2-hydroxy-3-pentacyclo[12.3.1.04,17.07,16.010,15]octadeca-1(18),4(17),5,7(16),8,10(15),11,13-octaenyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium
SMILESO=C(Oc1nc(N[C@H]2c3ccc4ccc5cccc6cc(c3c4c56)[C@@H]2O)nc2c1ncn2[C@H]1C[C@H](O[P+](=O)[O-])[C@@H](CO)O1)c1ccccc1
InChIInChI=1S/C35H26N5O8P/c41-15-24-23(48-49(44)45)14-25(46-24)40-16-36-30-32(40)38-35(39-33(30)47-34(43)19-5-2-1-3-6-19)37-29-21-12-11-18-10-9-17-7-4-8-20-13-22(31(29)42)28(21)27(18)26(17)20/h1-13,16,23-25,29,31,41-42H,14-15H2,(H,37,38,39)/t23-,24+,25+,29-,31-/m0/s1
InChIKeyBFLQDFNIISEPRZ-JOBZFVHJSA-N
MW675.59 g/mol
LogP4.83
Rot. Bonds8

About [(2R,3S,5R)-5-[6-benzoyloxy-2-[[(2S,3S)-2-hydroxy-3-pentacyclo[12.3.1.04,17.07,16.010,15]octadeca-1(18),4(17),5,7(16),8,10(15),11,13-octaenyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium

[(2R,3S,5R)-5-[6-benzoyloxy-2-[[(2S,3S)-2-hydroxy-3-pentacyclo[12.3.1.04,17.07,16.010,15]octadeca-1(18),4(17),5,7(16),8,10(15),11,13-octaenyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium (PubChem CID 10581218) has the molecular formula C35H26N5O8P and a molecular weight of 675.59 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[6-benzoyloxy-2-[[(2S,3S)-2-hydroxy-3-pentacyclo[12.3.1.04,17.07,16.010,15]octadeca-1(18),4(17),5,7(16),8,10(15),11,13-octaenyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[6-benzoyloxy-2-[[(2S,3S)-2-hydroxy-3-pentacyclo[12.3.1.04,17.07,16.010,15]octadeca-1(18),4(17),5,7(16),8,10(15),11,13-octaenyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium
PubChem CID10581218
Molecular FormulaC35H26N5O8P
Molecular Weight675.59 g/mol
Exact Mass675.15
IUPAC Name[(2R,3S,5R)-5-[6-benzoyloxy-2-[[(2S,3S)-2-hydroxy-3-pentacyclo[12.3.1.04,17.07,16.010,15]octadeca-1(18),4(17),5,7(16),8,10(15),11,13-octaenyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium
SMILESO=C(Oc1nc(N[C@H]2c3ccc4ccc5cccc6cc(c3c4c56)[C@@H]2O)nc2c1ncn2[C@H]1C[C@H](O[P+](=O)[O-])[C@@H](CO)O1)c1ccccc1
InChIInChI=1S/C35H26N5O8P/c41-15-24-23(48-49(44)45)14-25(46-24)40-16-36-30-32(40)38-35(39-33(30)47-34(43)19-5-2-1-3-6-19)37-29-21-12-11-18-10-9-17-7-4-8-20-13-22(31(29)42)28(21)27(18)26(17)20/h1-13,16,23-25,29,31,41-42H,14-15H2,(H,37,38,39)/t23-,24+,25+,29-,31-/m0/s1
InChIKeyBFLQDFNIISEPRZ-JOBZFVHJSA-N
XLogP4.83
TPSA180.98 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.59
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [(2R,3S,5R)-5-[6-benzoyloxy-2-[[(2S,3S)-2-hydroxy-3-pentacyclo[12.3.1.04,17.07,16.010,15]octadeca-1(18),4(17),5,7(16),8,10(15),11,13-octaenyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium with MolForge

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Related Compounds

[(2R,3S,5R)-5-(6-benzoyloxy-2-fluoropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium
CID 10626822
[(7S,8R,9S,10R)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate
CID 16755077
[(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[[(7R,8S,9R,10R)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyren-10-yl]amino]purin-9-yl]oxolan-3-yl] dihydrogen phosphate
CID 10746613
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(7R,8S,9R,10S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyren-10-yl]amino]-1H-purin-6-one
CID 135625228
[(2R,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl] benzoate
CID 58403785
[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 57205627
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
(18R,19S,20S,21S)-21-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17(22)-decaene-18,19,20-triol
CID 100948632
(8S,9R)-10-[[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol
CID 89047211
(7R,8S,9R)-10-[[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol
CID 59408190
(7S,8R,9R,10S)-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol
CID 14428888
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(1R,2S,3S,4R)-2,3,4-trihydroxy-1,2,3,4-tetrahydrobenzo[a]anthracen-1-yl]amino]-1H-purin-6-one
CID 135743911

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[6-benzoyloxy-2-[[(2S,3S)-2-hydroxy-3-pentacyclo[12.3.1.04,17.07,16.010,15]octadeca-1(18),4(17),5,7(16),8,10(15),11,13-octaenyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium?
The IUPAC name of [(2R,3S,5R)-5-[6-benzoyloxy-2-[[(2S,3S)-2-hydroxy-3-pentacyclo[12.3.1.04,17.07,16.010,15]octadeca-1(18),4(17),5,7(16),8,10(15),11,13-octaenyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium (CID 10581218) is [(2R,3S,5R)-5-[6-benzoyloxy-2-[[(2S,3S)-2-hydroxy-3-pentacyclo[12.3.1.04,17.07,16.010,15]octadeca-1(18),4(17),5,7(16),8,10(15),11,13-octaenyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium.
What is the SMILES notation for [(2R,3S,5R)-5-[6-benzoyloxy-2-[[(2S,3S)-2-hydroxy-3-pentacyclo[12.3.1.04,17.07,16.010,15]octadeca-1(18),4(17),5,7(16),8,10(15),11,13-octaenyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium?
The canonical SMILES for [(2R,3S,5R)-5-[6-benzoyloxy-2-[[(2S,3S)-2-hydroxy-3-pentacyclo[12.3.1.04,17.07,16.010,15]octadeca-1(18),4(17),5,7(16),8,10(15),11,13-octaenyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium is O=C(Oc1nc(N[C@H]2c3ccc4ccc5cccc6cc(c3c4c56)[C@@H]2O)nc2c1ncn2[C@H]1C[C@H](O[P+](=O)[O-])[C@@H](CO)O1)c1ccccc1.
What is the InChIKey of [(2R,3S,5R)-5-[6-benzoyloxy-2-[[(2S,3S)-2-hydroxy-3-pentacyclo[12.3.1.04,17.07,16.010,15]octadeca-1(18),4(17),5,7(16),8,10(15),11,13-octaenyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium?
The InChIKey is BFLQDFNIISEPRZ-JOBZFVHJSA-N. The full InChI is InChI=1S/C35H26N5O8P/c41-15-24-23(48-49(44)45)14-25(46-24)40-16-36-30-32(40)38-35(39-33(30)47-34(43)19-5-2-1-3-6-19)37-29-21-12-11-18-10-9-17-7-4-8-20-13-22(31(29)42)28(21)27(18)26(17)20/h1-13,16,23-25,29,31,41-42H,14-15H2,(H,37,38,39)/t23-,24+,25+,29-,31-/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[6-benzoyloxy-2-[[(2S,3S)-2-hydroxy-3-pentacyclo[12.3.1.04,17.07,16.010,15]octadeca-1(18),4(17),5,7(16),8,10(15),11,13-octaenyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium?
[(2R,3S,5R)-5-[6-benzoyloxy-2-[[(2S,3S)-2-hydroxy-3-pentacyclo[12.3.1.04,17.07,16.010,15]octadeca-1(18),4(17),5,7(16),8,10(15),11,13-octaenyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium has a molecular weight of 675.59 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[6-benzoyloxy-2-[[(2S,3S)-2-hydroxy-3-pentacyclo[12.3.1.04,17.07,16.010,15]octadeca-1(18),4(17),5,7(16),8,10(15),11,13-octaenyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium is sourced from PubChem (CID 10581218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).