N-[(9S,10S)-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-9,10-dihydrophenanthren-9-yl]methanesulfonamide

C25H26N6O5S — CID 15450862

IUPACN-[(9S,10S)-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-9,10-dihydrophenanthren-9-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1c2ccccc2-c2ccccc2[C@@H]1Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C25H26N6O5S/c1-37(34,35)30-22-17-9-5-3-7-15(17)14-6-2-4-8-16(14)21(22)29-24-23-25(27-12-26-24)31(13-28-23)20-10-18(33)19(11-32)36-20/h2-9,12-13,18-22,30,32-33H,10-11H2,1H3,(H,26,27,29)/t18-,19+,20+,21-,22-/m0/s1
InChIKeyQFTAKKXKRJLXTJ-MNVIUDHYSA-N
MW522.59 g/mol
LogP1.89
Rot. Bonds6

About N-[(9S,10S)-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-9,10-dihydrophenanthren-9-yl]methanesulfonamide

N-[(9S,10S)-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-9,10-dihydrophenanthren-9-yl]methanesulfonamide (PubChem CID 15450862) has the molecular formula C25H26N6O5S and a molecular weight of 522.59 g/mol. Its IUPAC name is N-[(9S,10S)-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-9,10-dihydrophenanthren-9-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(9S,10S)-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-9,10-dihydrophenanthren-9-yl]methanesulfonamide
PubChem CID15450862
Molecular FormulaC25H26N6O5S
Molecular Weight522.59 g/mol
Exact Mass522.17
IUPAC NameN-[(9S,10S)-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-9,10-dihydrophenanthren-9-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1c2ccccc2-c2ccccc2[C@@H]1Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C25H26N6O5S/c1-37(34,35)30-22-17-9-5-3-7-15(17)14-6-2-4-8-16(14)21(22)29-24-23-25(27-12-26-24)31(13-28-23)20-10-18(33)19(11-32)36-20/h2-9,12-13,18-22,30,32-33H,10-11H2,1H3,(H,26,27,29)/t18-,19+,20+,21-,22-/m0/s1
InChIKeyQFTAKKXKRJLXTJ-MNVIUDHYSA-N
XLogP1.89
TPSA151.49 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[(9S,10S)-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-9,10-dihydrophenanthren-9-yl]methanesulfonamide with MolForge

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Related Compounds

5-[6-[(10-hydroxy-9,10-dihydrophenanthren-9-yl)amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 585772
4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]naphthalene-1,2-dione
CID 71368663
5-[6-(ethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23149721
N-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pyridine-2-carboxamide
CID 78064189
1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea
CID 78064206
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamic acid
CID 146237407
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]urea
CID 121217181
phenyl N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate
CID 90685689
1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-(4-methylphenyl)urea
CID 78070678
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(4-methoxyanilino)purin-9-yl]oxolan-3-ol
CID 11164166
(2R,5S)-2-[6-(9H-fluoren-9-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 70913001
(2R,5R)-2-(hydroxymethyl)-5-[6-(1-naphthalen-2-ylethylamino)purin-9-yl]oxolan-3-ol
CID 70913002

Frequently Asked Questions

What is the IUPAC name of N-[(9S,10S)-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-9,10-dihydrophenanthren-9-yl]methanesulfonamide?
The IUPAC name of N-[(9S,10S)-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-9,10-dihydrophenanthren-9-yl]methanesulfonamide (CID 15450862) is N-[(9S,10S)-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-9,10-dihydrophenanthren-9-yl]methanesulfonamide.
What is the SMILES notation for N-[(9S,10S)-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-9,10-dihydrophenanthren-9-yl]methanesulfonamide?
The canonical SMILES for N-[(9S,10S)-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-9,10-dihydrophenanthren-9-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1c2ccccc2-c2ccccc2[C@@H]1Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of N-[(9S,10S)-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-9,10-dihydrophenanthren-9-yl]methanesulfonamide?
The InChIKey is QFTAKKXKRJLXTJ-MNVIUDHYSA-N. The full InChI is InChI=1S/C25H26N6O5S/c1-37(34,35)30-22-17-9-5-3-7-15(17)14-6-2-4-8-16(14)21(22)29-24-23-25(27-12-26-24)31(13-28-23)20-10-18(33)19(11-32)36-20/h2-9,12-13,18-22,30,32-33H,10-11H2,1H3,(H,26,27,29)/t18-,19+,20+,21-,22-/m0/s1.
What are the key properties of N-[(9S,10S)-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-9,10-dihydrophenanthren-9-yl]methanesulfonamide?
N-[(9S,10S)-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-9,10-dihydrophenanthren-9-yl]methanesulfonamide has a molecular weight of 522.59 g/mol, XLogP of 1.89, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(9S,10S)-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-9,10-dihydrophenanthren-9-yl]methanesulfonamide is sourced from PubChem (CID 15450862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).