3-(1H-benzimidazol-2-yl)-1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one

C25H31N9O3 — CID 110163275

IUPAC3-(1H-benzimidazol-2-yl)-1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
SMILESC[C@]1(O)COC2(CCN(C(=O)CCc3nc4ccccc4[nH]3)CC2)C[C@@H]1n1cnc2c(N)nc(N)nc21
InChIInChI=1S/C25H31N9O3/c1-24(36)13-37-25(12-17(24)34-14-28-20-21(26)31-23(27)32-22(20)34)8-10-33(11-9-25)19(35)7-6-18-29-15-4-2-3-5-16(15)30-18/h2-5,14,17,36H,6-13H2,1H3,(H,29,30)(H4,26,27,31,32)/t17-,24-/m0/s1
InChIKeyVHDLRCNBTPJEMJ-XDHUDOTRSA-N
MW505.58 g/mol
LogP1.57
Rot. Bonds4

About 3-(1H-benzimidazol-2-yl)-1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one

3-(1H-benzimidazol-2-yl)-1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one (PubChem CID 110163275) has the molecular formula C25H31N9O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
PubChem CID110163275
Molecular FormulaC25H31N9O3
Molecular Weight505.58 g/mol
Exact Mass505.25
IUPAC Name3-(1H-benzimidazol-2-yl)-1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
SMILESC[C@]1(O)COC2(CCN(C(=O)CCc3nc4ccccc4[nH]3)CC2)C[C@@H]1n1cnc2c(N)nc(N)nc21
InChIInChI=1S/C25H31N9O3/c1-24(36)13-37-25(12-17(24)34-14-28-20-21(26)31-23(27)32-22(20)34)8-10-33(11-9-25)19(35)7-6-18-29-15-4-2-3-5-16(15)30-18/h2-5,14,17,36H,6-13H2,1H3,(H,29,30)(H4,26,27,31,32)/t17-,24-/m0/s1
InChIKeyVHDLRCNBTPJEMJ-XDHUDOTRSA-N
XLogP1.57
TPSA174.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-(1H-benzimidazol-2-yl)-1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one with MolForge

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Related Compounds

1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-ethylbenzimidazol-2-yl)butan-1-one
CID 110163271
2-[2-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid
CID 110158231
1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-one
CID 110162959
1-[(3R,4R)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-methylbenzimidazol-2-yl)butan-1-one
CID 110163539
5-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid
CID 110158219
1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone
CID 110162956
3-(1H-benzimidazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 18145539
1-[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-3-(1H-benzimidazol-2-yl)propan-1-one
CID 122443877
3-(1H-benzimidazol-2-yl)-1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
CID 125021533
1-[(10S,11R)-11-(6-aminopurin-9-yl)-10-hydroxy-10-methyl-8-oxa-3-azaspiro[5.6]dodecan-3-yl]-4-(2-methylbenzimidazol-1-yl)butan-1-one
CID 110164018
(5R)-9-[3-(1H-benzimidazol-2-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95720370
(5S)-9-[3-(1H-benzimidazol-2-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95720371

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one (CID 110163275) is 3-(1H-benzimidazol-2-yl)-1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one is C[C@]1(O)COC2(CCN(C(=O)CCc3nc4ccccc4[nH]3)CC2)C[C@@H]1n1cnc2c(N)nc(N)nc21.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one?
The InChIKey is VHDLRCNBTPJEMJ-XDHUDOTRSA-N. The full InChI is InChI=1S/C25H31N9O3/c1-24(36)13-37-25(12-17(24)34-14-28-20-21(26)31-23(27)32-22(20)34)8-10-33(11-9-25)19(35)7-6-18-29-15-4-2-3-5-16(15)30-18/h2-5,14,17,36H,6-13H2,1H3,(H,29,30)(H4,26,27,31,32)/t17-,24-/m0/s1.
What are the key properties of 3-(1H-benzimidazol-2-yl)-1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one?
3-(1H-benzimidazol-2-yl)-1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one has a molecular weight of 505.58 g/mol, XLogP of 1.57, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one is sourced from PubChem (CID 110163275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).