(2S,5R)-5-amino-8-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-hydroxypropan-2-yl]oxy-2-methyl-4,8-dioxooctanoic acid

C19H29N5O7 — CID 135977422

IUPAC(2S,5R)-5-amino-8-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-hydroxypropan-2-yl]oxy-2-methyl-4,8-dioxooctanoic acid
SMILESC[C@H](OC(=O)CC[C@@H](N)C(=O)C[C@H](C)C(=O)O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2C1
InChIInChI=1S/C19H29N5O7/c1-8(18(29)30)5-13(25)12(20)3-4-14(26)31-9(2)15(27)10-6-11-16(22-7-10)23-19(21)24-17(11)28/h8-10,12,15,27H,3-7,20H2,1-2H3,(H,29,30)(H4,21,22,23,24,28)/t8-,9-,10+,12+,15-/m0/s1
InChIKeyWNADOXGGVNKWGN-FBSDCJDYSA-N
MW439.47 g/mol
LogP-0.98
Rot. Bonds10

About (2S,5R)-5-amino-8-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-hydroxypropan-2-yl]oxy-2-methyl-4,8-dioxooctanoic acid

(2S,5R)-5-amino-8-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-hydroxypropan-2-yl]oxy-2-methyl-4,8-dioxooctanoic acid (PubChem CID 135977422) has the molecular formula C19H29N5O7 and a molecular weight of 439.47 g/mol. Its IUPAC name is (2S,5R)-5-amino-8-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-hydroxypropan-2-yl]oxy-2-methyl-4,8-dioxooctanoic acid.

Molecular Properties

Compound Name(2S,5R)-5-amino-8-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-hydroxypropan-2-yl]oxy-2-methyl-4,8-dioxooctanoic acid
PubChem CID135977422
Molecular FormulaC19H29N5O7
Molecular Weight439.47 g/mol
Exact Mass439.21
IUPAC Name(2S,5R)-5-amino-8-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-hydroxypropan-2-yl]oxy-2-methyl-4,8-dioxooctanoic acid
SMILESC[C@H](OC(=O)CC[C@@H](N)C(=O)C[C@H](C)C(=O)O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2C1
InChIInChI=1S/C19H29N5O7/c1-8(18(29)30)5-13(25)12(20)3-4-14(26)31-9(2)15(27)10-6-11-16(22-7-10)23-19(21)24-17(11)28/h8-10,12,15,27H,3-7,20H2,1-2H3,(H,29,30)(H4,21,22,23,24,28)/t8-,9-,10+,12+,15-/m0/s1
InChIKeyWNADOXGGVNKWGN-FBSDCJDYSA-N
XLogP-0.98
TPSA210.72 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 5-0.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2S,5R)-5-amino-8-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-hydroxypropan-2-yl]oxy-2-methyl-4,8-dioxooctanoic acid with MolForge

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Related Compounds

[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-[(2S)-2,6-diaminohexanoyl]oxypropan-2-yl] (2S)-2-aminoheptanoate
CID 135977428
bis(5-acetyl-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3,6,7,8-tetrahydropteridin-4-one);2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one
CID 157097655
2-amino-6-methyl-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135452518
(2S)-2-[[5-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-hydroxypropan-2-yl]oxy-5-oxopentanoyl]amino]propanoic acid
CID 136638718
(2S)-2-[[4-[[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]methyl]benzoyl]amino]pentanedioic acid
CID 135544291
diethyl (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl](15N)amino]-5-ethoxy-5-oxopentanoyl](15N)amino]pentanedioate
CID 135506941
2-methylpropyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate
CID 135444644
(6R)-2-amino-6-[2-(4-propan-2-ylphenyl)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one
CID 167287833
(2S)-2-[[2-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-3-carbonyl]amino]pentanedioic acid
CID 135977978
[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-propanoyloxypropan-2-yl] propanoate
CID 135928958
(2R)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]-4-sulfinobutanoic acid
CID 136865384
2-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-3-(2H-tetrazol-5-yl)propanoic acid
CID 135848323

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-amino-8-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-hydroxypropan-2-yl]oxy-2-methyl-4,8-dioxooctanoic acid?
The IUPAC name of (2S,5R)-5-amino-8-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-hydroxypropan-2-yl]oxy-2-methyl-4,8-dioxooctanoic acid (CID 135977422) is (2S,5R)-5-amino-8-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-hydroxypropan-2-yl]oxy-2-methyl-4,8-dioxooctanoic acid.
What is the SMILES notation for (2S,5R)-5-amino-8-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-hydroxypropan-2-yl]oxy-2-methyl-4,8-dioxooctanoic acid?
The canonical SMILES for (2S,5R)-5-amino-8-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-hydroxypropan-2-yl]oxy-2-methyl-4,8-dioxooctanoic acid is C[C@H](OC(=O)CC[C@@H](N)C(=O)C[C@H](C)C(=O)O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2C1.
What is the InChIKey of (2S,5R)-5-amino-8-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-hydroxypropan-2-yl]oxy-2-methyl-4,8-dioxooctanoic acid?
The InChIKey is WNADOXGGVNKWGN-FBSDCJDYSA-N. The full InChI is InChI=1S/C19H29N5O7/c1-8(18(29)30)5-13(25)12(20)3-4-14(26)31-9(2)15(27)10-6-11-16(22-7-10)23-19(21)24-17(11)28/h8-10,12,15,27H,3-7,20H2,1-2H3,(H,29,30)(H4,21,22,23,24,28)/t8-,9-,10+,12+,15-/m0/s1.
What are the key properties of (2S,5R)-5-amino-8-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-hydroxypropan-2-yl]oxy-2-methyl-4,8-dioxooctanoic acid?
(2S,5R)-5-amino-8-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-hydroxypropan-2-yl]oxy-2-methyl-4,8-dioxooctanoic acid has a molecular weight of 439.47 g/mol, XLogP of -0.98, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-amino-8-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-hydroxypropan-2-yl]oxy-2-methyl-4,8-dioxooctanoic acid is sourced from PubChem (CID 135977422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).