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

C28H27N5O7 — CID 135743911

IUPAC9-[(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
SMILESO=c1[nH]c(N[C@@H]2c3c(ccc4cc5ccccc5cc34)[C@@H](O)[C@H](O)[C@H]2O)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C28H27N5O7/c34-10-18-17(35)9-19(40-18)33-11-29-22-26(33)31-28(32-27(22)39)30-21-20-15(23(36)25(38)24(21)37)6-5-14-7-12-3-1-2-4-13(12)8-16(14)20/h1-8,11,17-19,21,23-25,34-38H,9-10H2,(H2,30,31,32,39)/t17-,18+,19+,21+,23+,24-,25-/m0/s1
InChIKeyWTNFKEWYHNZKRS-JQPNOIQESA-N
MW545.55 g/mol
LogP0.99
Rot. Bonds4

About 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

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 (PubChem CID 135743911) has the molecular formula C28H27N5O7 and a molecular weight of 545.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[(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
PubChem CID135743911
Molecular FormulaC28H27N5O7
Molecular Weight545.55 g/mol
Exact Mass545.19
IUPAC Name9-[(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
SMILESO=c1[nH]c(N[C@@H]2c3c(ccc4cc5ccccc5cc34)[C@@H](O)[C@H](O)[C@H]2O)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C28H27N5O7/c34-10-18-17(35)9-19(40-18)33-11-29-22-26(33)31-28(32-27(22)39)30-21-20-15(23(36)25(38)24(21)37)6-5-14-7-12-3-1-2-4-13(12)8-16(14)20/h1-8,11,17-19,21,23-25,34-38H,9-10H2,(H2,30,31,32,39)/t17-,18+,19+,21+,23+,24-,25-/m0/s1
InChIKeyWTNFKEWYHNZKRS-JQPNOIQESA-N
XLogP0.99
TPSA185.98 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500545.55
LogP ≤ 50.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1[nH]c(N[C@@H]2c3c(ccc4cc5ccccc5cc34)[C@@H](O)[C@H](O)[C@H]2O)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of 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?
The InChIKey is WTNFKEWYHNZKRS-JQPNOIQESA-N. The full InChI is InChI=1S/C28H27N5O7/c34-10-18-17(35)9-19(40-18)33-11-29-22-26(33)31-28(32-27(22)39)30-21-20-15(23(36)25(38)24(21)37)6-5-14-7-12-3-1-2-4-13(12)8-16(14)20/h1-8,11,17-19,21,23-25,34-38H,9-10H2,(H2,30,31,32,39)/t17-,18+,19+,21+,23+,24-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 545.55 g/mol, XLogP of 0.99, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135743911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).