2-[[(13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C28H35N5O6 — CID 136617742

About 2-[[(13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

2-[[(13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 136617742) has the molecular formula C28H35N5O6 and a molecular weight of 537.62 g/mol. Its IUPAC name is 2-[[(13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-[[(13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• PubChem CID: 136617742
• Molecular Formula: C28H35N5O6
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.26
• IUPAC Name: 2-[[(13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• SMILES: C[C@]12CCC3c4ccc(O)cc4C(Nc4nc5c(ncn5[C@H]5C[C@H](O)[C@@H](CO)O5)c(=O)[nH]4)CC3C1CC[C@@H]2O
• InChI: InChI=1S/C28H35N5O6/c1-28-7-6-15-14-3-2-13(35)8-17(14)19(9-16(15)18(28)4-5-22(28)37)30-27-31-25-24(26(38)32-27)29-12-33(25)23-10-20(36)21(11-34)39-23/h2-3,8,12,15-16,18-23,34-37H,4-7,9-11H2,1H3,(H2,30,31,32,38)/t15?,16?,18?,19?,20-,21+,22-,23+,28-/m0/s1
• InChIKey: CZYDDUPRLAASCF-KUQVGXQWSA-N
• XLogP: 2.29
• TPSA: 165.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[(13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-[[(13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 136617742) is 2-[[(13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-[[(13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-[[(13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is C[C@]12CCC3c4ccc(O)cc4C(Nc4nc5c(ncn5[C@H]5C[C@H](O)[C@@H](CO)O5)c(=O)[nH]4)CC3C1CC[C@@H]2O.

What is the InChIKey of 2-[[(13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The InChIKey is CZYDDUPRLAASCF-KUQVGXQWSA-N. The full InChI is InChI=1S/C28H35N5O6/c1-28-7-6-15-14-3-2-13(35)8-17(14)19(9-16(15)18(28)4-5-22(28)37)30-27-31-25-24(26(38)32-27)29-12-33(25)23-10-20(36)21(11-34)39-23/h2-3,8,12,15-16,18-23,34-37H,4-7,9-11H2,1H3,(H2,30,31,32,38)/t15?,16?,18?,19?,20-,21+,22-,23+,28-/m0/s1.

What are the key properties of 2-[[(13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

2-[[(13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 537.62 g/mol, XLogP of 2.29, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 136617742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).