2-amino-6-[[[3-carboxy-3-[[(2S)-2-[6-[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyhexanoylamino]propanoyl]amino]propyl]-hydroxyphosphoryl]methyl]heptanedioic acid

C30H50N5O22P3 — CID 84973007

About 2-amino-6-[[[3-carboxy-3-[[(2S)-2-[6-[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyhexanoylamino]propanoyl]amino]propyl]-hydroxyphosphoryl]methyl]heptanedioic acid

2-amino-6-[[[3-carboxy-3-[[(2S)-2-[6-[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyhexanoylamino]propanoyl]amino]propyl]-hydroxyphosphoryl]methyl]heptanedioic acid (PubChem CID 84973007) has the molecular formula C30H50N5O22P3 and a molecular weight of 925.66 g/mol. Its IUPAC name is 2-amino-6-[[[3-carboxy-3-[[(2S)-2-[6-[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyhexanoylamino]propanoyl]amino]propyl]-hydroxyphosphoryl]methyl]heptanedioic acid.

Molecular Properties

• Compound Name: 2-amino-6-[[[3-carboxy-3-[[(2S)-2-[6-[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyhexanoylamino]propanoyl]amino]propyl]-hydroxyphosphoryl]methyl]heptanedioic acid
• PubChem CID: 84973007
• Molecular Formula: C30H50N5O22P3
• Molecular Weight: 925.66 g/mol
• Exact Mass: 925.22
• IUPAC Name: 2-amino-6-[[[3-carboxy-3-[[(2S)-2-[6-[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyhexanoylamino]propanoyl]amino]propyl]-hydroxyphosphoryl]methyl]heptanedioic acid
• SMILES: C[C@H](NC(=O)CCCCCOP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O)C(=O)NC(CCP(=O)(O)CC(CCCC(N)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C30H50N5O22P3/c1-16(25(40)33-19(29(45)46)10-13-58(48,49)15-17(27(41)42)6-5-7-18(31)28(43)44)32-21(36)8-3-2-4-12-54-59(50,51)57-60(52,53)55-14-20-23(38)24(39)26(56-20)35-11-9-22(37)34-30(35)47/h9,11,16-20,23-24,26,38-39H,2-8,10,12-15,31H2,1H3,(H,32,36)(H,33,40)(H,41,42)(H,43,44)(H,45,46)(H,48,49)(H,50,51)(H,52,53)(H,34,37,47)/t16-,17?,18?,19?,20?,23?,24?,26?/m0/s1
• InChIKey: JHOOMAHPAVOOGR-KDTDDZJLSA-N
• XLogP: -2.02
• TPSA: 440.26 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.66
LogP ≤ 5	-2.02
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[[3-carboxy-3-[[(2S)-2-[6-[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyhexanoylamino]propanoyl]amino]propyl]-hydroxyphosphoryl]methyl]heptanedioic acid?

The IUPAC name of 2-amino-6-[[[3-carboxy-3-[[(2S)-2-[6-[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyhexanoylamino]propanoyl]amino]propyl]-hydroxyphosphoryl]methyl]heptanedioic acid (CID 84973007) is 2-amino-6-[[[3-carboxy-3-[[(2S)-2-[6-[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyhexanoylamino]propanoyl]amino]propyl]-hydroxyphosphoryl]methyl]heptanedioic acid.

What is the SMILES notation for 2-amino-6-[[[3-carboxy-3-[[(2S)-2-[6-[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyhexanoylamino]propanoyl]amino]propyl]-hydroxyphosphoryl]methyl]heptanedioic acid?

The canonical SMILES for 2-amino-6-[[[3-carboxy-3-[[(2S)-2-[6-[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyhexanoylamino]propanoyl]amino]propyl]-hydroxyphosphoryl]methyl]heptanedioic acid is C[C@H](NC(=O)CCCCCOP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O)C(=O)NC(CCP(=O)(O)CC(CCCC(N)C(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of 2-amino-6-[[[3-carboxy-3-[[(2S)-2-[6-[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyhexanoylamino]propanoyl]amino]propyl]-hydroxyphosphoryl]methyl]heptanedioic acid?

The InChIKey is JHOOMAHPAVOOGR-KDTDDZJLSA-N. The full InChI is InChI=1S/C30H50N5O22P3/c1-16(25(40)33-19(29(45)46)10-13-58(48,49)15-17(27(41)42)6-5-7-18(31)28(43)44)32-21(36)8-3-2-4-12-54-59(50,51)57-60(52,53)55-14-20-23(38)24(39)26(56-20)35-11-9-22(37)34-30(35)47/h9,11,16-20,23-24,26,38-39H,2-8,10,12-15,31H2,1H3,(H,32,36)(H,33,40)(H,41,42)(H,43,44)(H,45,46)(H,48,49)(H,50,51)(H,52,53)(H,34,37,47)/t16-,17?,18?,19?,20?,23?,24?,26?/m0/s1.

What are the key properties of 2-amino-6-[[[3-carboxy-3-[[(2S)-2-[6-[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyhexanoylamino]propanoyl]amino]propyl]-hydroxyphosphoryl]methyl]heptanedioic acid?

2-amino-6-[[[3-carboxy-3-[[(2S)-2-[6-[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyhexanoylamino]propanoyl]amino]propyl]-hydroxyphosphoryl]methyl]heptanedioic acid has a molecular weight of 925.66 g/mol, XLogP of -2.02, 28 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[[[3-carboxy-3-[[(2S)-2-[6-[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyhexanoylamino]propanoyl]amino]propyl]-hydroxyphosphoryl]methyl]heptanedioic acid is sourced from PubChem (CID 84973007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).