10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzo[a]pyrene-7,8-dione

C30H21N5O5 — CID 102210770

IUPAC10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzo[a]pyrene-7,8-dione
SMILESO=c1cc(Nc2ncnc3c2ncn3[C@H]2C[C@H](O)[C@@H](CO)O2)c2c(cc3ccc4cccc5ccc2c3c45)c1=O
InChIInChI=1S/C30H21N5O5/c36-11-22-20(37)10-23(40-22)35-13-33-27-29(31-12-32-30(27)35)34-19-9-21(38)28(39)18-8-16-5-4-14-2-1-3-15-6-7-17(26(18)19)25(16)24(14)15/h1-9,12-13,20,22-23,36-37H,10-11H2,(H,31,32,34)/t20-,22+,23+/m0/s1
InChIKeyOVDAWVQENBTMQZ-MDNUFGMLSA-N
MW531.53 g/mol
LogP3.42
Rot. Bonds4

About 10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzo[a]pyrene-7,8-dione

10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzo[a]pyrene-7,8-dione (PubChem CID 102210770) has the molecular formula C30H21N5O5 and a molecular weight of 531.53 g/mol. Its IUPAC name is 10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzo[a]pyrene-7,8-dione.

Molecular Properties

Compound Name10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzo[a]pyrene-7,8-dione
PubChem CID102210770
Molecular FormulaC30H21N5O5
Molecular Weight531.53 g/mol
Exact Mass531.15
IUPAC Name10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzo[a]pyrene-7,8-dione
SMILESO=c1cc(Nc2ncnc3c2ncn3[C@H]2C[C@H](O)[C@@H](CO)O2)c2c(cc3ccc4cccc5ccc2c3c45)c1=O
InChIInChI=1S/C30H21N5O5/c36-11-22-20(37)10-23(40-22)35-13-33-27-29(31-12-32-30(27)35)34-19-9-21(38)28(39)18-8-16-5-4-14-2-1-3-15-6-7-17(26(18)19)25(16)24(14)15/h1-9,12-13,20,22-23,36-37H,10-11H2,(H,31,32,34)/t20-,22+,23+/m0/s1
InChIKeyOVDAWVQENBTMQZ-MDNUFGMLSA-N
XLogP3.42
TPSA139.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.53
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(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
(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
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(4-methoxyanilino)purin-9-yl]oxolan-3-ol
CID 11164166
[(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]purin-6-yl]carbamic acid
CID 146237407
(2R,5R)-2-(hydroxymethyl)-5-[6-(1-naphthalen-2-ylethylamino)purin-9-yl]oxolan-3-ol
CID 70913002
4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]naphthalene-1,2-dione
CID 71368663
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]urea
CID 121217181
5-[6-(ethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23149721
phenyl N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate
CID 90685689

Frequently Asked Questions

What is the IUPAC name of 10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzo[a]pyrene-7,8-dione?
The IUPAC name of 10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzo[a]pyrene-7,8-dione (CID 102210770) is 10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzo[a]pyrene-7,8-dione.
What is the SMILES notation for 10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzo[a]pyrene-7,8-dione?
The canonical SMILES for 10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzo[a]pyrene-7,8-dione is O=c1cc(Nc2ncnc3c2ncn3[C@H]2C[C@H](O)[C@@H](CO)O2)c2c(cc3ccc4cccc5ccc2c3c45)c1=O.
What is the InChIKey of 10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzo[a]pyrene-7,8-dione?
The InChIKey is OVDAWVQENBTMQZ-MDNUFGMLSA-N. The full InChI is InChI=1S/C30H21N5O5/c36-11-22-20(37)10-23(40-22)35-13-33-27-29(31-12-32-30(27)35)34-19-9-21(38)28(39)18-8-16-5-4-14-2-1-3-15-6-7-17(26(18)19)25(16)24(14)15/h1-9,12-13,20,22-23,36-37H,10-11H2,(H,31,32,34)/t20-,22+,23+/m0/s1.
What are the key properties of 10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzo[a]pyrene-7,8-dione?
10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzo[a]pyrene-7,8-dione has a molecular weight of 531.53 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzo[a]pyrene-7,8-dione is sourced from PubChem (CID 102210770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).