[(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

C30H28N5O9P — CID 10746613

IUPAC[(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
SMILESO=P(O)(O)O[C@H]1C[C@H](n2cnc3c(N[C@@H]4c5c(cc6ccc7cccc8ccc5c6c78)[C@@H](O)[C@H](O)[C@@H]4O)ncnc32)O[C@@H]1CO
InChIInChI=1S/C30H28N5O9P/c36-10-19-18(44-45(40,41)42)9-20(43-19)35-12-33-25-29(31-11-32-30(25)35)34-24-23-16-7-6-14-3-1-2-13-4-5-15(22(16)21(13)14)8-17(23)26(37)28(39)27(24)38/h1-8,11-12,18-20,24,26-28,36-39H,9-10H2,(H,31,32,34)(H2,40,41,42)/t18-,19+,20+,24+,26+,27+,28-/m0/s1
InChIKeyLQLSCKJFGPBJDR-MPMHOAOYSA-N
MW633.55 g/mol
LogP2.40
Rot. Bonds6

About [(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

[(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 (PubChem CID 10746613) has the molecular formula C30H28N5O9P and a molecular weight of 633.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10746613
Molecular FormulaC30H28N5O9P
Molecular Weight633.55 g/mol
Exact Mass633.16
IUPAC Name[(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
SMILESO=P(O)(O)O[C@H]1C[C@H](n2cnc3c(N[C@@H]4c5c(cc6ccc7cccc8ccc5c6c78)[C@@H](O)[C@H](O)[C@@H]4O)ncnc32)O[C@@H]1CO
InChIInChI=1S/C30H28N5O9P/c36-10-19-18(44-45(40,41)42)9-20(43-19)35-12-33-25-29(31-11-32-30(25)35)34-24-23-16-7-6-14-3-1-2-13-4-5-15(22(16)21(13)14)8-17(23)26(37)28(39)27(24)38/h1-8,11-12,18-20,24,26-28,36-39H,9-10H2,(H,31,32,34)(H2,40,41,42)/t18-,19+,20+,24+,26+,27+,28-/m0/s1
InChIKeyLQLSCKJFGPBJDR-MPMHOAOYSA-N
XLogP2.40
TPSA212.54 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.55
LogP ≤ 52.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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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
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,3S,5R)-3-hydroxy-5-[6-oxo-2-[[(7R,8S,9R,10S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyren-10-yl]amino]-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 136763063
[(7S,8R,9S,10S)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate
CID 102382053
[(7R,8S,9S,10S)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate
CID 101089649
[7,8-diacetyloxy-10-[[9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate
CID 553927
10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzo[a]pyrene-7,8-dione
CID 102210770
[(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[[7-(hydroxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]amino]purin-9-yl]oxolan-3-yl] dihydrogen phosphate
CID 101092354
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)-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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=P(O)(O)O[C@H]1C[C@H](n2cnc3c(N[C@@H]4c5c(cc6ccc7cccc8ccc5c6c78)[C@@H](O)[C@H](O)[C@@H]4O)ncnc32)O[C@@H]1CO.
What is the InChIKey of [(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?
The InChIKey is LQLSCKJFGPBJDR-MPMHOAOYSA-N. The full InChI is InChI=1S/C30H28N5O9P/c36-10-19-18(44-45(40,41)42)9-20(43-19)35-12-33-25-29(31-11-32-30(25)35)34-24-23-16-7-6-14-3-1-2-13-4-5-15(22(16)21(13)14)8-17(23)26(37)28(39)27(24)38/h1-8,11-12,18-20,24,26-28,36-39H,9-10H2,(H,31,32,34)(H2,40,41,42)/t18-,19+,20+,24+,26+,27+,28-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 633.55 g/mol, XLogP of 2.40, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10746613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).