4-amino-2-butoxy-7,7-dihydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridin-6-one;4-amino-2-butoxy-8-[[3-[(3,3,4,4-tetrahydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one

C44H60N12O10 — CID 145265829

IUPAC4-amino-2-butoxy-7,7-dihydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridin-6-one;4-amino-2-butoxy-8-[[3-[(3,3,4,4-tetrahydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CC(O)(O)C(O)(O)C3)c1)CC(=O)N2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)C(O)(O)C(=O)N2
InChIInChI=1S/C22H30N6O6.C22H30N6O4/c1-2-3-7-34-20-25-18(23)17-19(26-20)28(11-16(29)24-17)10-15-6-4-5-14(8-15)9-27-12-21(30,31)22(32,33)13-27;1-2-3-11-32-21-25-18(23)17-19(26-21)28(22(30,31)20(29)24-17)14-16-8-6-7-15(12-16)13-27-9-4-5-10-27/h4-6,8,30-33H,2-3,7,9-13H2,1H3,(H,24,29)(H2,23,25,26);6-8,12,30-31H,2-5,9-11,13-14H2,1H3,(H,24,29)(H2,23,25,26)
InChIKeyTUSXEHYVLCQXFF-UHFFFAOYSA-N
MW917.04 g/mol
LogP0.80
Rot. Bonds16

About 4-amino-2-butoxy-7,7-dihydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridin-6-one;4-amino-2-butoxy-8-[[3-[(3,3,4,4-tetrahydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one

4-amino-2-butoxy-7,7-dihydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridin-6-one;4-amino-2-butoxy-8-[[3-[(3,3,4,4-tetrahydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 145265829) has the molecular formula C44H60N12O10 and a molecular weight of 917.04 g/mol. Its IUPAC name is 4-amino-2-butoxy-7,7-dihydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridin-6-one;4-amino-2-butoxy-8-[[3-[(3,3,4,4-tetrahydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-7,7-dihydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridin-6-one;4-amino-2-butoxy-8-[[3-[(3,3,4,4-tetrahydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
PubChem CID145265829
Molecular FormulaC44H60N12O10
Molecular Weight917.04 g/mol
Exact Mass916.46
IUPAC Name4-amino-2-butoxy-7,7-dihydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridin-6-one;4-amino-2-butoxy-8-[[3-[(3,3,4,4-tetrahydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CC(O)(O)C(O)(O)C3)c1)CC(=O)N2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)C(O)(O)C(=O)N2
InChIInChI=1S/C22H30N6O6.C22H30N6O4/c1-2-3-7-34-20-25-18(23)17-19(26-20)28(11-16(29)24-17)10-15-6-4-5-14(8-15)9-27-12-21(30,31)22(32,33)13-27;1-2-3-11-32-21-25-18(23)17-19(26-21)28(22(30,31)20(29)24-17)14-16-8-6-7-15(12-16)13-27-9-4-5-10-27/h4-6,8,30-33H,2-3,7,9-13H2,1H3,(H,24,29)(H2,23,25,26);6-8,12,30-31H,2-5,9-11,13-14H2,1H3,(H,24,29)(H2,23,25,26)
InChIKeyTUSXEHYVLCQXFF-UHFFFAOYSA-N
XLogP0.80
TPSA314.60 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.04
LogP ≤ 50.80
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-amino-2-butoxy-7,7-dihydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridin-6-one;4-amino-2-butoxy-8-[[3-[(3,3,4,4-tetrahydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one with MolForge

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Related Compounds

4-Amino-2-(3-hydroxy-3-methylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46241776
4-Amino-2-butoxy-7-hydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 59359873
4-(Aminodiazenyl)-2-butoxy-7-hydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 89990597
4-Amino-7-hydroxy-2-(2-methoxyethoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 90978855
4-[3-[(4-amino-2-butoxy-7-hydroxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione
CID 134382239
4-[3-[[4-amino-7-hydroxy-2-(2-methoxyethoxy)-6-oxo-5,7-dihydropteridin-8-yl]methyl]-5-(pyrrolidin-1-ylmethyl)anilino]-N-methyl-6,7-dioxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-2-carboxamide
CID 134382241
4-Amino-2-butoxy-8-[[3-[[2-[[[2-butoxy-6-oxo-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-4-yl]amino]methyl]-5-methylpyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
CID 134382245
4-Amino-2-butoxy-8-[[3-[(2,2,3,3,4,4,5,5-octahydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
CID 145265853
4-Amino-2-(3,3-dihydroxybutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 145265855
4-amino-2-butoxy-8-[[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
CID 145420765
4-Amino-2-butoxy-8-[[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-butoxy-8-[[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
CID 145420797
4-Amino-2-(1-hydroxypentan-2-yloxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 145420802

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-7,7-dihydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridin-6-one;4-amino-2-butoxy-8-[[3-[(3,3,4,4-tetrahydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of 4-amino-2-butoxy-7,7-dihydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridin-6-one;4-amino-2-butoxy-8-[[3-[(3,3,4,4-tetrahydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one (CID 145265829) is 4-amino-2-butoxy-7,7-dihydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridin-6-one;4-amino-2-butoxy-8-[[3-[(3,3,4,4-tetrahydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-7,7-dihydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridin-6-one;4-amino-2-butoxy-8-[[3-[(3,3,4,4-tetrahydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4-amino-2-butoxy-7,7-dihydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridin-6-one;4-amino-2-butoxy-8-[[3-[(3,3,4,4-tetrahydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CC(O)(O)C(O)(O)C3)c1)CC(=O)N2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)C(O)(O)C(=O)N2.
What is the InChIKey of 4-amino-2-butoxy-7,7-dihydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridin-6-one;4-amino-2-butoxy-8-[[3-[(3,3,4,4-tetrahydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is TUSXEHYVLCQXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O6.C22H30N6O4/c1-2-3-7-34-20-25-18(23)17-19(26-20)28(11-16(29)24-17)10-15-6-4-5-14(8-15)9-27-12-21(30,31)22(32,33)13-27;1-2-3-11-32-21-25-18(23)17-19(26-21)28(22(30,31)20(29)24-17)14-16-8-6-7-15(12-16)13-27-9-4-5-10-27/h4-6,8,30-33H,2-3,7,9-13H2,1H3,(H,24,29)(H2,23,25,26);6-8,12,30-31H,2-5,9-11,13-14H2,1H3,(H,24,29)(H2,23,25,26).
What are the key properties of 4-amino-2-butoxy-7,7-dihydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridin-6-one;4-amino-2-butoxy-8-[[3-[(3,3,4,4-tetrahydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one?
4-amino-2-butoxy-7,7-dihydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridin-6-one;4-amino-2-butoxy-8-[[3-[(3,3,4,4-tetrahydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 917.04 g/mol, XLogP of 0.80, 16 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-7,7-dihydroxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridin-6-one;4-amino-2-butoxy-8-[[3-[(3,3,4,4-tetrahydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 145265829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).