N-[2-[2-[2-[2-[3-[[8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

C38H51N13O19P2S2 — CID 137257395

About N-[2-[2-[2-[2-[3-[[8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

N-[2-[2-[2-[2-[3-[[8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 137257395) has the molecular formula C38H51N13O19P2S2 and a molecular weight of 1119.98 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[3-[[8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[3-[[8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
• PubChem CID: 137257395
• Molecular Formula: C38H51N13O19P2S2
• Molecular Weight: 1119.98 g/mol
• Exact Mass: 1119.23
• IUPAC Name: N-[2-[2-[2-[2-[3-[[8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
• SMILES: Nc1nc2c(ncn2C2OC3COP(O)(=S)OC4C(COP(=O)(S)OC3C2O)OC(n2cnc3c(=O)[nH]c(N)nc32)C4NC(=O)CCOCCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)c(=O)[nH]1
• InChI: InChI=1S/C38H51N13O19P2S2/c39-37-45-31-26(33(57)47-37)42-17-50(31)35-25(44-22(53)4-7-61-9-11-63-13-14-64-12-10-62-8-5-41-21(52)3-6-49-23(54)1-2-24(49)55)29-19(67-35)15-65-72(60,74)70-30-20(16-66-71(59,73)69-29)68-36(28(30)56)51-18-43-27-32(51)46-38(40)48-34(27)58/h1-2,17-20,25,28-30,35-36,56H,3-16H2,(H,41,52)(H,44,53)(H,59,73)(H,60,74)(H3,39,45,47,57)(H3,40,46,48,58)
• InChIKey: PBKXCYDEXNQSCT-UHFFFAOYSA-N
• XLogP: -2.98
• TPSA: 424.59 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.98
LogP ≤ 5	-2.98
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[3-[[8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The IUPAC name of N-[2-[2-[2-[2-[3-[[8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 137257395) is N-[2-[2-[2-[2-[3-[[8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.

What is the SMILES notation for N-[2-[2-[2-[2-[3-[[8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The canonical SMILES for N-[2-[2-[2-[2-[3-[[8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is Nc1nc2c(ncn2C2OC3COP(O)(=S)OC4C(COP(=O)(S)OC3C2O)OC(n2cnc3c(=O)[nH]c(N)nc32)C4NC(=O)CCOCCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)c(=O)[nH]1.

What is the InChIKey of N-[2-[2-[2-[2-[3-[[8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The InChIKey is PBKXCYDEXNQSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N13O19P2S2/c39-37-45-31-26(33(57)47-37)42-17-50(31)35-25(44-22(53)4-7-61-9-11-63-13-14-64-12-10-62-8-5-41-21(52)3-6-49-23(54)1-2-24(49)55)29-19(67-35)15-65-72(60,74)70-30-20(16-66-71(59,73)69-29)68-36(28(30)56)51-18-43-27-32(51)46-38(40)48-34(27)58/h1-2,17-20,25,28-30,35-36,56H,3-16H2,(H,41,52)(H,44,53)(H,59,73)(H,60,74)(H3,39,45,47,57)(H3,40,46,48,58).

What are the key properties of N-[2-[2-[2-[2-[3-[[8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

N-[2-[2-[2-[2-[3-[[8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 1119.98 g/mol, XLogP of -2.98, 21 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[3-[[8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 137257395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).