[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(1-propan-2-ylbenzimidazol-5-yl)methanone

C20H23N9O2 — CID 110162855

IUPAC[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(1-propan-2-ylbenzimidazol-5-yl)methanone
SMILESCC(C)n1cnc2cc(C(=O)N3C[C@H](O)[C@@H](n4cnc5c(N)nc(N)nc54)C3)ccc21
InChIInChI=1S/C20H23N9O2/c1-10(2)28-8-23-12-5-11(3-4-13(12)28)19(31)27-6-14(15(30)7-27)29-9-24-16-17(21)25-20(22)26-18(16)29/h3-5,8-10,14-15,30H,6-7H2,1-2H3,(H4,21,22,25,26)/t14-,15-/m0/s1
InChIKeyKSVCCODUQFSDQH-GJZGRUSLSA-N
MW421.47 g/mol
LogP0.98
Rot. Bonds3

About [(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(1-propan-2-ylbenzimidazol-5-yl)methanone

[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(1-propan-2-ylbenzimidazol-5-yl)methanone (PubChem CID 110162855) has the molecular formula C20H23N9O2 and a molecular weight of 421.47 g/mol. Its IUPAC name is [(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(1-propan-2-ylbenzimidazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(1-propan-2-ylbenzimidazol-5-yl)methanone
PubChem CID110162855
Molecular FormulaC20H23N9O2
Molecular Weight421.47 g/mol
Exact Mass421.20
IUPAC Name[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(1-propan-2-ylbenzimidazol-5-yl)methanone
SMILESCC(C)n1cnc2cc(C(=O)N3C[C@H](O)[C@@H](n4cnc5c(N)nc(N)nc54)C3)ccc21
InChIInChI=1S/C20H23N9O2/c1-10(2)28-8-23-12-5-11(3-4-13(12)28)19(31)27-6-14(15(30)7-27)29-9-24-16-17(21)25-20(22)26-18(16)29/h3-5,8-10,14-15,30H,6-7H2,1-2H3,(H4,21,22,25,26)/t14-,15-/m0/s1
InChIKeyKSVCCODUQFSDQH-GJZGRUSLSA-N
XLogP0.98
TPSA154.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

3-amino-1-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 110154457
[3-(methylamino)pyrrolidin-1-yl]-(1-propan-2-ylbenzimidazol-5-yl)methanone
CID 75495784
[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(3H-benzimidazol-5-yl)methanone
CID 110162785
[3-(aminomethyl)piperidin-1-yl]-(1-propan-2-ylbenzimidazol-5-yl)methanone
CID 75469363
(2,6-dimethylpiperidin-1-yl)-(1-propan-2-ylbenzimidazol-5-yl)methanone
CID 110765727
trans-(1R,2R)-4-(2,6-diaminopurin-9-yl)cyclopentane-1,2-diol
CID 73050804
[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone
CID 110155297
(4-methylsulfonyl-1,4-diazepan-1-yl)-(1-propan-2-ylbenzimidazol-5-yl)methanone
CID 110809945
[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone
CID 138037943
1-[3-(2,6-diaminopurin-9-yl)-2-(1-hydroxyethyl)cyclobutyl]ethanol
CID 21145493
[3-(2-aminoethoxy)phenyl]-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]methanone
CID 110154548
4-oxo-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid
CID 82500461

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(1-propan-2-ylbenzimidazol-5-yl)methanone?
The IUPAC name of [(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(1-propan-2-ylbenzimidazol-5-yl)methanone (CID 110162855) is [(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(1-propan-2-ylbenzimidazol-5-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(1-propan-2-ylbenzimidazol-5-yl)methanone?
The canonical SMILES for [(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(1-propan-2-ylbenzimidazol-5-yl)methanone is CC(C)n1cnc2cc(C(=O)N3C[C@H](O)[C@@H](n4cnc5c(N)nc(N)nc54)C3)ccc21.
What is the InChIKey of [(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(1-propan-2-ylbenzimidazol-5-yl)methanone?
The InChIKey is KSVCCODUQFSDQH-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H23N9O2/c1-10(2)28-8-23-12-5-11(3-4-13(12)28)19(31)27-6-14(15(30)7-27)29-9-24-16-17(21)25-20(22)26-18(16)29/h3-5,8-10,14-15,30H,6-7H2,1-2H3,(H4,21,22,25,26)/t14-,15-/m0/s1.
What are the key properties of [(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(1-propan-2-ylbenzimidazol-5-yl)methanone?
[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(1-propan-2-ylbenzimidazol-5-yl)methanone has a molecular weight of 421.47 g/mol, XLogP of 0.98, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(1-propan-2-ylbenzimidazol-5-yl)methanone is sourced from PubChem (CID 110162855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).