5-[[(6R,8R,10R,15R,17R,18S)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-5-oxopentanoic acid

C25H31N11O16P2 — CID 158631824

About 5-[[(6R,8R,10R,15R,17R,18S)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-5-oxopentanoic acid

5-[[(6R,8R,10R,15R,17R,18S)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-5-oxopentanoic acid (PubChem CID 158631824) has the molecular formula C25H31N11O16P2 and a molecular weight of 803.53 g/mol. Its IUPAC name is 5-[[(6R,8R,10R,15R,17R,18S)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(6R,8R,10R,15R,17R,18S)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-5-oxopentanoic acid
• PubChem CID: 158631824
• Molecular Formula: C25H31N11O16P2
• Molecular Weight: 803.53 g/mol
• Exact Mass: 803.14
• IUPAC Name: 5-[[(6R,8R,10R,15R,17R,18S)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-5-oxopentanoic acid
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)OC4[C@@H](COP(=O)(O)O[C@@H]3C2NC(=O)CCCC(=O)O)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H]4O)c(=O)[nH]1
• InChI: InChI=1S/C25H31N11O16P2/c26-24-31-18-13(20(41)33-24)28-6-35(18)22-12(30-10(37)2-1-3-11(38)39)16-8(49-22)4-47-54(45,46)52-17-9(5-48-53(43,44)51-16)50-23(15(17)40)36-7-29-14-19(36)32-25(27)34-21(14)42/h6-9,12,15-17,22-23,40H,1-5H2,(H,30,37)(H,38,39)(H,43,44)(H,45,46)(H3,26,31,33,41)(H3,27,32,34,42)/t8-,9-,12?,15+,16+,17?,22-,23-/m1/s1
• InChIKey: HAUIGDXINMNHBH-PZKDAXTQSA-N
• XLogP: -2.67
• TPSA: 395.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.53
LogP ≤ 5	-2.67
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(6R,8R,10R,15R,17R,18S)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[(6R,8R,10R,15R,17R,18S)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-5-oxopentanoic acid (CID 158631824) is 5-[[(6R,8R,10R,15R,17R,18S)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(6R,8R,10R,15R,17R,18S)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[(6R,8R,10R,15R,17R,18S)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-5-oxopentanoic acid is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)OC4[C@@H](COP(=O)(O)O[C@@H]3C2NC(=O)CCCC(=O)O)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H]4O)c(=O)[nH]1.

What is the InChIKey of 5-[[(6R,8R,10R,15R,17R,18S)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-5-oxopentanoic acid?

The InChIKey is HAUIGDXINMNHBH-PZKDAXTQSA-N. The full InChI is InChI=1S/C25H31N11O16P2/c26-24-31-18-13(20(41)33-24)28-6-35(18)22-12(30-10(37)2-1-3-11(38)39)16-8(49-22)4-47-54(45,46)52-17-9(5-48-53(43,44)51-16)50-23(15(17)40)36-7-29-14-19(36)32-25(27)34-21(14)42/h6-9,12,15-17,22-23,40H,1-5H2,(H,30,37)(H,38,39)(H,43,44)(H,45,46)(H3,26,31,33,41)(H3,27,32,34,42)/t8-,9-,12?,15+,16+,17?,22-,23-/m1/s1.

What are the key properties of 5-[[(6R,8R,10R,15R,17R,18S)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-5-oxopentanoic acid?

5-[[(6R,8R,10R,15R,17R,18S)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-5-oxopentanoic acid has a molecular weight of 803.53 g/mol, XLogP of -2.67, 7 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(6R,8R,10R,15R,17R,18S)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 158631824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).