2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;5-[[1-[(2-amino-6-oxo-1H-purin-9-yl)methoxymethoxy]-6-methyl-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid;6-methyl-5-oxo-4-(propan-2-ylamino)heptanoic acid

C42H67N13O14 — CID 158004657

IUPAC2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;5-[[1-[(2-amino-6-oxo-1H-purin-9-yl)methoxymethoxy]-6-methyl-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid;6-methyl-5-oxo-4-(propan-2-ylamino)heptanoic acid
SMILESCC(C)NC(CCC(=O)O)C(=O)C(C)C.CC(C)NC(CCC(=O)O)C(=O)NC(CCC(=O)OCOCn1cnc2c(=O)[nH]c(N)nc21)C(=O)C(C)C.Nc1nc2c(ncn2COCCO)c(=O)[nH]1
InChIInChI=1S/C23H35N7O8.C11H21NO3.C8H11N5O3/c1-12(2)19(34)14(27-21(35)15(26-13(3)4)5-7-16(31)32)6-8-17(33)38-11-37-10-30-9-25-18-20(30)28-23(24)29-22(18)36;1-7(2)11(15)9(12-8(3)4)5-6-10(13)14;9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h9,12-15,26H,5-8,10-11H2,1-4H3,(H,27,35)(H,31,32)(H3,24,28,29,36);7-9,12H,5-6H2,1-4H3,(H,13,14);3,14H,1-2,4H2,(H3,9,11,12,15)
InChIKeyFEDHVDDSCNEQJZ-UHFFFAOYSA-N
MW978.07 g/mol
LogP0.01
Rot. Bonds27

About 2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;5-[[1-[(2-amino-6-oxo-1H-purin-9-yl)methoxymethoxy]-6-methyl-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid;6-methyl-5-oxo-4-(propan-2-ylamino)heptanoic acid

2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;5-[[1-[(2-amino-6-oxo-1H-purin-9-yl)methoxymethoxy]-6-methyl-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid;6-methyl-5-oxo-4-(propan-2-ylamino)heptanoic acid (PubChem CID 158004657) has the molecular formula C42H67N13O14 and a molecular weight of 978.07 g/mol. Its IUPAC name is 2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;5-[[1-[(2-amino-6-oxo-1H-purin-9-yl)methoxymethoxy]-6-methyl-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid;6-methyl-5-oxo-4-(propan-2-ylamino)heptanoic acid.

Molecular Properties

Compound Name2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;5-[[1-[(2-amino-6-oxo-1H-purin-9-yl)methoxymethoxy]-6-methyl-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid;6-methyl-5-oxo-4-(propan-2-ylamino)heptanoic acid
PubChem CID158004657
Molecular FormulaC42H67N13O14
Molecular Weight978.07 g/mol
Exact Mass977.49
IUPAC Name2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;5-[[1-[(2-amino-6-oxo-1H-purin-9-yl)methoxymethoxy]-6-methyl-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid;6-methyl-5-oxo-4-(propan-2-ylamino)heptanoic acid
SMILESCC(C)NC(CCC(=O)O)C(=O)C(C)C.CC(C)NC(CCC(=O)O)C(=O)NC(CCC(=O)OCOCn1cnc2c(=O)[nH]c(N)nc21)C(=O)C(C)C.Nc1nc2c(ncn2COCCO)c(=O)[nH]1
InChIInChI=1S/C23H35N7O8.C11H21NO3.C8H11N5O3/c1-12(2)19(34)14(27-21(35)15(26-13(3)4)5-7-16(31)32)6-8-17(33)38-11-37-10-30-9-25-18-20(30)28-23(24)29-22(18)36;1-7(2)11(15)9(12-8(3)4)5-6-10(13)14;9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h9,12-15,26H,5-8,10-11H2,1-4H3,(H,27,35)(H,31,32)(H3,24,28,29,36);7-9,12H,5-6H2,1-4H3,(H,13,14);3,14H,1-2,4H2,(H3,9,11,12,15)
InChIKeyFEDHVDDSCNEQJZ-UHFFFAOYSA-N
XLogP0.01
TPSA406.07 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.07
LogP ≤ 50.01
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

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 2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;5-[[1-[(2-amino-6-oxo-1H-purin-9-yl)methoxymethoxy]-6-methyl-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid;6-methyl-5-oxo-4-(propan-2-ylamino)heptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;5-[[1-[(2-amino-6-oxo-1H-purin-9-yl)methoxymethoxy]-6-methyl-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid;6-methyl-5-oxo-4-(propan-2-ylamino)heptanoic acid?
The IUPAC name of 2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;5-[[1-[(2-amino-6-oxo-1H-purin-9-yl)methoxymethoxy]-6-methyl-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid;6-methyl-5-oxo-4-(propan-2-ylamino)heptanoic acid (CID 158004657) is 2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;5-[[1-[(2-amino-6-oxo-1H-purin-9-yl)methoxymethoxy]-6-methyl-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid;6-methyl-5-oxo-4-(propan-2-ylamino)heptanoic acid.
What is the SMILES notation for 2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;5-[[1-[(2-amino-6-oxo-1H-purin-9-yl)methoxymethoxy]-6-methyl-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid;6-methyl-5-oxo-4-(propan-2-ylamino)heptanoic acid?
The canonical SMILES for 2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;5-[[1-[(2-amino-6-oxo-1H-purin-9-yl)methoxymethoxy]-6-methyl-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid;6-methyl-5-oxo-4-(propan-2-ylamino)heptanoic acid is CC(C)NC(CCC(=O)O)C(=O)C(C)C.CC(C)NC(CCC(=O)O)C(=O)NC(CCC(=O)OCOCn1cnc2c(=O)[nH]c(N)nc21)C(=O)C(C)C.Nc1nc2c(ncn2COCCO)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;5-[[1-[(2-amino-6-oxo-1H-purin-9-yl)methoxymethoxy]-6-methyl-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid;6-methyl-5-oxo-4-(propan-2-ylamino)heptanoic acid?
The InChIKey is FEDHVDDSCNEQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O8.C11H21NO3.C8H11N5O3/c1-12(2)19(34)14(27-21(35)15(26-13(3)4)5-7-16(31)32)6-8-17(33)38-11-37-10-30-9-25-18-20(30)28-23(24)29-22(18)36;1-7(2)11(15)9(12-8(3)4)5-6-10(13)14;9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h9,12-15,26H,5-8,10-11H2,1-4H3,(H,27,35)(H,31,32)(H3,24,28,29,36);7-9,12H,5-6H2,1-4H3,(H,13,14);3,14H,1-2,4H2,(H3,9,11,12,15).
What are the key properties of 2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;5-[[1-[(2-amino-6-oxo-1H-purin-9-yl)methoxymethoxy]-6-methyl-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid;6-methyl-5-oxo-4-(propan-2-ylamino)heptanoic acid?
2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;5-[[1-[(2-amino-6-oxo-1H-purin-9-yl)methoxymethoxy]-6-methyl-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid;6-methyl-5-oxo-4-(propan-2-ylamino)heptanoic acid has a molecular weight of 978.07 g/mol, XLogP of 0.01, 27 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;5-[[1-[(2-amino-6-oxo-1H-purin-9-yl)methoxymethoxy]-6-methyl-1,5-dioxoheptan-4-yl]amino]-5-oxo-4-(propan-2-ylamino)pentanoic acid;6-methyl-5-oxo-4-(propan-2-ylamino)heptanoic acid is sourced from PubChem (CID 158004657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).