[(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

C30H28N5O10P — CID 136763063

IUPAC[(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
SMILESO=c1[nH]c(N[C@H]2c3c(cc4ccc5cccc6ccc3c4c56)[C@@H](O)[C@H](O)[C@@H]2O)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
InChIInChI=1S/C30H28N5O10P/c36-17-9-19(45-18(17)10-44-46(41,42)43)35-11-31-24-28(35)33-30(34-29(24)40)32-23-22-15-7-6-13-3-1-2-12-4-5-14(21(15)20(12)13)8-16(22)25(37)27(39)26(23)38/h1-8,11,17-19,23,25-27,36-39H,9-10H2,(H2,41,42,43)(H2,32,33,34,40)/t17-,18+,19+,23-,25+,26+,27-/m0/s1
InChIKeyIKLPJCZKMODXAH-KCAXFQNZSA-N
MW649.55 g/mol
LogP1.70
Rot. Bonds6

About [(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

[(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 (PubChem CID 136763063) has the molecular formula C30H28N5O10P and a molecular weight of 649.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID136763063
Molecular FormulaC30H28N5O10P
Molecular Weight649.55 g/mol
Exact Mass649.16
IUPAC Name[(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
SMILESO=c1[nH]c(N[C@H]2c3c(cc4ccc5cccc6ccc3c4c56)[C@@H](O)[C@H](O)[C@@H]2O)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
InChIInChI=1S/C30H28N5O10P/c36-17-9-19(45-18(17)10-44-46(41,42)43)35-11-31-24-28(35)33-30(34-29(24)40)32-23-22-15-7-6-13-3-1-2-12-4-5-14(21(15)20(12)13)8-16(22)25(37)27(39)26(23)38/h1-8,11,17-19,23,25-27,36-39H,9-10H2,(H2,41,42,43)(H2,32,33,34,40)/t17-,18+,19+,23-,25+,26+,27-/m0/s1
InChIKeyIKLPJCZKMODXAH-KCAXFQNZSA-N
XLogP1.70
TPSA232.51 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.55
LogP ≤ 51.70
H-Bond Donors ≤ 58
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)-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 with MolForge

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Related Compounds

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
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
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(1,2,3-trihydroxy-5,6-dimethyl-1,2,3,4-tetrahydrochrysen-4-yl)amino]-1H-purin-6-one
CID 136714703
(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
[(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
azane;[5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135505135
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(7,8,9-trihydroxy-3-nitro-7,8,9,10-tetrahydrobenzo[a]pyren-10-yl)amino]-1H-purin-6-one
CID 137171681
[(2R,3S,5R)-5-[2-(diethoxyphosphorylamino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methyl diethyl phosphate
CID 135546258
[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 135398614
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=c1[nH]c(N[C@H]2c3c(cc4ccc5cccc6ccc3c4c56)[C@@H](O)[C@H](O)[C@@H]2O)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1.
What is the InChIKey of [(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?
The InChIKey is IKLPJCZKMODXAH-KCAXFQNZSA-N. The full InChI is InChI=1S/C30H28N5O10P/c36-17-9-19(45-18(17)10-44-46(41,42)43)35-11-31-24-28(35)33-30(34-29(24)40)32-23-22-15-7-6-13-3-1-2-12-4-5-14(21(15)20(12)13)8-16(22)25(37)27(39)26(23)38/h1-8,11,17-19,23,25-27,36-39H,9-10H2,(H2,41,42,43)(H2,32,33,34,40)/t17-,18+,19+,23-,25+,26+,27-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 649.55 g/mol, XLogP of 1.70, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 136763063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).