7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione

C17H29N6O4+ — CID 7332810

IUPAC7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
SMILESCC(C)OC[C@H](O)Cn1c(N2CC[NH+](C)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H28N6O4/c1-11(2)27-10-12(24)9-23-13-14(21(4)17(26)19-15(13)25)18-16(23)22-7-5-20(3)6-8-22/h11-12,24H,5-10H2,1-4H3,(H,19,25,26)/p+1/t12-/m1/s1
InChIKeyKKNDIJWBRLPSFF-GFCCVEGCSA-O
MW381.46 g/mol
LogP-2.46
Rot. Bonds6

About 7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione

7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione (PubChem CID 7332810) has the molecular formula C17H29N6O4+ and a molecular weight of 381.46 g/mol. Its IUPAC name is 7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
PubChem CID7332810
Molecular FormulaC17H29N6O4+
Molecular Weight381.46 g/mol
Exact Mass381.22
IUPAC Name7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
SMILESCC(C)OC[C@H](O)Cn1c(N2CC[NH+](C)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H28N6O4/c1-11(2)27-10-12(24)9-23-13-14(21(4)17(26)19-15(13)25)18-16(23)22-7-5-20(3)6-8-22/h11-12,24H,5-10H2,1-4H3,(H,19,25,26)/p+1/t12-/m1/s1
InChIKeyKKNDIJWBRLPSFF-GFCCVEGCSA-O
XLogP-2.46
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 5-2.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione with MolForge

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Related Compounds

7-[(2R)-3-chloro-2-hydroxypropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 677803
8-(azepan-1-yl)-7-[(2R)-3-chloro-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1102620
7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 6491972
8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 6958548
7-(3-chloro-2-hydroxypropyl)-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 3117112
7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3161997
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3144895
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 3295488
7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958477
7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 1048854
8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione
CID 982349
7-[(2R)-butan-2-yl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6939531

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?
The IUPAC name of 7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione (CID 7332810) is 7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione.
What is the SMILES notation for 7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?
The canonical SMILES for 7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione is CC(C)OC[C@H](O)Cn1c(N2CC[NH+](C)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?
The InChIKey is KKNDIJWBRLPSFF-GFCCVEGCSA-O. The full InChI is InChI=1S/C17H28N6O4/c1-11(2)27-10-12(24)9-23-13-14(21(4)17(26)19-15(13)25)18-16(23)22-7-5-20(3)6-8-22/h11-12,24H,5-10H2,1-4H3,(H,19,25,26)/p+1/t12-/m1/s1.
What are the key properties of 7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?
7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione has a molecular weight of 381.46 g/mol, XLogP of -2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione is sourced from PubChem (CID 7332810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).