6-[6-[(3-chlorophenyl)methylamino]-9-[(1R)-1-cyclopropyl-2,3-dihydroxy-5-(methylamino)-5-oxopentyl]purin-2-yl]hex-5-ynoic acid

C27H31ClN6O5 — CID 147351966

IUPAC6-[6-[(3-chlorophenyl)methylamino]-9-[(1R)-1-cyclopropyl-2,3-dihydroxy-5-(methylamino)-5-oxopentyl]purin-2-yl]hex-5-ynoic acid
SMILESCNC(=O)CC(O)C(O)[C@@H](C1CC1)n1cnc2c(NCc3cccc(Cl)c3)nc(C#CCCCC(=O)O)nc21
InChIInChI=1S/C27H31ClN6O5/c1-29-21(36)13-19(35)25(39)24(17-10-11-17)34-15-31-23-26(30-14-16-6-5-7-18(28)12-16)32-20(33-27(23)34)8-3-2-4-9-22(37)38/h5-7,12,15,17,19,24-25,35,39H,2,4,9-11,13-14H2,1H3,(H,29,36)(H,37,38)(H,30,32,33)/t19?,24-,25?/m1/s1
InChIKeyDFOOGCJJHGQYPN-ISISGCMPSA-N
MW555.04 g/mol
LogP2.51
Rot. Bonds12

About 6-[6-[(3-chlorophenyl)methylamino]-9-[(1R)-1-cyclopropyl-2,3-dihydroxy-5-(methylamino)-5-oxopentyl]purin-2-yl]hex-5-ynoic acid

6-[6-[(3-chlorophenyl)methylamino]-9-[(1R)-1-cyclopropyl-2,3-dihydroxy-5-(methylamino)-5-oxopentyl]purin-2-yl]hex-5-ynoic acid (PubChem CID 147351966) has the molecular formula C27H31ClN6O5 and a molecular weight of 555.04 g/mol. Its IUPAC name is 6-[6-[(3-chlorophenyl)methylamino]-9-[(1R)-1-cyclopropyl-2,3-dihydroxy-5-(methylamino)-5-oxopentyl]purin-2-yl]hex-5-ynoic acid.

Molecular Properties

Compound Name6-[6-[(3-chlorophenyl)methylamino]-9-[(1R)-1-cyclopropyl-2,3-dihydroxy-5-(methylamino)-5-oxopentyl]purin-2-yl]hex-5-ynoic acid
PubChem CID147351966
Molecular FormulaC27H31ClN6O5
Molecular Weight555.04 g/mol
Exact Mass554.20
IUPAC Name6-[6-[(3-chlorophenyl)methylamino]-9-[(1R)-1-cyclopropyl-2,3-dihydroxy-5-(methylamino)-5-oxopentyl]purin-2-yl]hex-5-ynoic acid
SMILESCNC(=O)CC(O)C(O)[C@@H](C1CC1)n1cnc2c(NCc3cccc(Cl)c3)nc(C#CCCCC(=O)O)nc21
InChIInChI=1S/C27H31ClN6O5/c1-29-21(36)13-19(35)25(39)24(17-10-11-17)34-15-31-23-26(30-14-16-6-5-7-18(28)12-16)32-20(33-27(23)34)8-3-2-4-9-22(37)38/h5-7,12,15,17,19,24-25,35,39H,2,4,9-11,13-14H2,1H3,(H,29,36)(H,37,38)(H,30,32,33)/t19?,24-,25?/m1/s1
InChIKeyDFOOGCJJHGQYPN-ISISGCMPSA-N
XLogP2.51
TPSA162.49 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.04
LogP ≤ 52.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[(3-chlorophenyl)methylamino]-9-[(1R)-1-cyclopropyl-2,3-dihydroxy-5-(methylamino)-5-oxopentyl]purin-2-yl]hex-5-ynoic acid?
The IUPAC name of 6-[6-[(3-chlorophenyl)methylamino]-9-[(1R)-1-cyclopropyl-2,3-dihydroxy-5-(methylamino)-5-oxopentyl]purin-2-yl]hex-5-ynoic acid (CID 147351966) is 6-[6-[(3-chlorophenyl)methylamino]-9-[(1R)-1-cyclopropyl-2,3-dihydroxy-5-(methylamino)-5-oxopentyl]purin-2-yl]hex-5-ynoic acid.
What is the SMILES notation for 6-[6-[(3-chlorophenyl)methylamino]-9-[(1R)-1-cyclopropyl-2,3-dihydroxy-5-(methylamino)-5-oxopentyl]purin-2-yl]hex-5-ynoic acid?
The canonical SMILES for 6-[6-[(3-chlorophenyl)methylamino]-9-[(1R)-1-cyclopropyl-2,3-dihydroxy-5-(methylamino)-5-oxopentyl]purin-2-yl]hex-5-ynoic acid is CNC(=O)CC(O)C(O)[C@@H](C1CC1)n1cnc2c(NCc3cccc(Cl)c3)nc(C#CCCCC(=O)O)nc21.
What is the InChIKey of 6-[6-[(3-chlorophenyl)methylamino]-9-[(1R)-1-cyclopropyl-2,3-dihydroxy-5-(methylamino)-5-oxopentyl]purin-2-yl]hex-5-ynoic acid?
The InChIKey is DFOOGCJJHGQYPN-ISISGCMPSA-N. The full InChI is InChI=1S/C27H31ClN6O5/c1-29-21(36)13-19(35)25(39)24(17-10-11-17)34-15-31-23-26(30-14-16-6-5-7-18(28)12-16)32-20(33-27(23)34)8-3-2-4-9-22(37)38/h5-7,12,15,17,19,24-25,35,39H,2,4,9-11,13-14H2,1H3,(H,29,36)(H,37,38)(H,30,32,33)/t19?,24-,25?/m1/s1.
What are the key properties of 6-[6-[(3-chlorophenyl)methylamino]-9-[(1R)-1-cyclopropyl-2,3-dihydroxy-5-(methylamino)-5-oxopentyl]purin-2-yl]hex-5-ynoic acid?
6-[6-[(3-chlorophenyl)methylamino]-9-[(1R)-1-cyclopropyl-2,3-dihydroxy-5-(methylamino)-5-oxopentyl]purin-2-yl]hex-5-ynoic acid has a molecular weight of 555.04 g/mol, XLogP of 2.51, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(3-chlorophenyl)methylamino]-9-[(1R)-1-cyclopropyl-2,3-dihydroxy-5-(methylamino)-5-oxopentyl]purin-2-yl]hex-5-ynoic acid is sourced from PubChem (CID 147351966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).