dispiro[adamantane-2,2'-[1,3,5]trioxolane-4',1''-cyclohexane]-3''-yl N-[(1S)-1-{[(2S,3S,4R,5R)-5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]carbamoyl}-2-(4-methoxyphenyl)

C39H51N7O10 — CID 118320460

IUPAC—
SMILESCOc1ccc(C[C@H](NC(=O)OC2CCCC3(C2)OOC2(O3)C3CC4CC(C3)CC2C4)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1
InChIInChI=1S/C39H51N7O10/c1-45(2)33-31-34(41-19-40-33)46(20-42-31)36-32(48)30(29(18-47)53-36)44-35(49)28(16-21-6-8-26(51-3)9-7-21)43-37(50)52-27-5-4-10-38(17-27)54-39(56-55-38)24-12-22-11-23(14-24)15-25(39)13-22/h6-9,19-20,22-25,27-30,32,36,47-48H,4-5,10-18H2,1-3H3,(H,43,50)(H,44,49)/t22?,23?,24?,25?,27?,28-,29+,30+,32+,36+,38?,39?/m0/s1
InChIKeyPCBZRNYXXCIELG-WYFCWLEVSA-N
MW777.88 g/mol
LogP2.74
Rot. Bonds10

About dispiro[adamantane-2,2'-[1,3,5]trioxolane-4',1''-cyclohexane]-3''-yl N-[(1S)-1-{[(2S,3S,4R,5R)-5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]carbamoyl}-2-(4-methoxyphenyl)

dispiro[adamantane-2,2'-[1,3,5]trioxolane-4',1''-cyclohexane]-3''-yl N-[(1S)-1-{[(2S,3S,4R,5R)-5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]carbamoyl}-2-(4-methoxyphenyl) (PubChem CID 118320460) has the molecular formula C39H51N7O10 and a molecular weight of 777.88 g/mol.

Molecular Properties

Compound Namedispiro[adamantane-2,2'-[1,3,5]trioxolane-4',1''-cyclohexane]-3''-yl N-[(1S)-1-{[(2S,3S,4R,5R)-5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]carbamoyl}-2-(4-methoxyphenyl)
PubChem CID118320460
Molecular FormulaC39H51N7O10
Molecular Weight777.88 g/mol
Exact Mass777.37
IUPAC Name—
SMILESCOc1ccc(C[C@H](NC(=O)OC2CCCC3(C2)OOC2(O3)C3CC4CC(C3)CC2C4)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1
InChIInChI=1S/C39H51N7O10/c1-45(2)33-31-34(41-19-40-33)46(20-42-31)36-32(48)30(29(18-47)53-36)44-35(49)28(16-21-6-8-26(51-3)9-7-21)43-37(50)52-27-5-4-10-38(17-27)54-39(56-55-38)24-12-22-11-23(14-24)15-25(39)13-22/h6-9,19-20,22-25,27-30,32,36,47-48H,4-5,10-18H2,1-3H3,(H,43,50)(H,44,49)/t22?,23?,24?,25?,27?,28-,29+,30+,32+,36+,38?,39?/m0/s1
InChIKeyPCBZRNYXXCIELG-WYFCWLEVSA-N
XLogP2.74
TPSA200.88 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.88
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze dispiro[adamantane-2,2'-[1,3,5]trioxolane-4',1''-cyclohexane]-3''-yl N-[(1S)-1-{[(2S,3S,4R,5R)-5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]carbamoyl}-2-(4-methoxyphenyl) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dispiro[adamantane-2,2'-[1,3,5]trioxolane-4',1''-cyclohexane]-3''-yl N-[(1S)-1-{[(2S,3S,4R,5R)-5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]carbamoyl}-2-(4-methoxyphenyl)?
The IUPAC name of dispiro[adamantane-2,2'-[1,3,5]trioxolane-4',1''-cyclohexane]-3''-yl N-[(1S)-1-{[(2S,3S,4R,5R)-5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]carbamoyl}-2-(4-methoxyphenyl) (CID 118320460) is not available.
What is the SMILES notation for dispiro[adamantane-2,2'-[1,3,5]trioxolane-4',1''-cyclohexane]-3''-yl N-[(1S)-1-{[(2S,3S,4R,5R)-5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]carbamoyl}-2-(4-methoxyphenyl)?
The canonical SMILES for dispiro[adamantane-2,2'-[1,3,5]trioxolane-4',1''-cyclohexane]-3''-yl N-[(1S)-1-{[(2S,3S,4R,5R)-5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]carbamoyl}-2-(4-methoxyphenyl) is COc1ccc(C[C@H](NC(=O)OC2CCCC3(C2)OOC2(O3)C3CC4CC(C3)CC2C4)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1.
What is the InChIKey of dispiro[adamantane-2,2'-[1,3,5]trioxolane-4',1''-cyclohexane]-3''-yl N-[(1S)-1-{[(2S,3S,4R,5R)-5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]carbamoyl}-2-(4-methoxyphenyl)?
The InChIKey is PCBZRNYXXCIELG-WYFCWLEVSA-N. The full InChI is InChI=1S/C39H51N7O10/c1-45(2)33-31-34(41-19-40-33)46(20-42-31)36-32(48)30(29(18-47)53-36)44-35(49)28(16-21-6-8-26(51-3)9-7-21)43-37(50)52-27-5-4-10-38(17-27)54-39(56-55-38)24-12-22-11-23(14-24)15-25(39)13-22/h6-9,19-20,22-25,27-30,32,36,47-48H,4-5,10-18H2,1-3H3,(H,43,50)(H,44,49)/t22?,23?,24?,25?,27?,28-,29+,30+,32+,36+,38?,39?/m0/s1.
What are the key properties of dispiro[adamantane-2,2'-[1,3,5]trioxolane-4',1''-cyclohexane]-3''-yl N-[(1S)-1-{[(2S,3S,4R,5R)-5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]carbamoyl}-2-(4-methoxyphenyl)?
dispiro[adamantane-2,2'-[1,3,5]trioxolane-4',1''-cyclohexane]-3''-yl N-[(1S)-1-{[(2S,3S,4R,5R)-5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]carbamoyl}-2-(4-methoxyphenyl) has a molecular weight of 777.88 g/mol, XLogP of 2.74, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dispiro[adamantane-2,2'-[1,3,5]trioxolane-4',1''-cyclohexane]-3''-yl N-[(1S)-1-{[(2S,3S,4R,5R)-5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]carbamoyl}-2-(4-methoxyphenyl) is sourced from PubChem (CID 118320460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).