N-[(1R,6R,8R,10R,15R,17R)-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]-3-[2-[2-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanamide

C40H54N12O18P2S2 — CID 157376555

About N-[(1R,6R,8R,10R,15R,17R)-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]-3-[2-[2-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanamide

N-[(1R,6R,8R,10R,15R,17R)-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]-3-[2-[2-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 157376555) has the molecular formula C40H54N12O18P2S2 and a molecular weight of 1117.02 g/mol. Its IUPAC name is N-[(1R,6R,8R,10R,15R,17R)-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]-3-[2-[2-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanamide.

Molecular Properties

• Compound Name: N-[(1R,6R,8R,10R,15R,17R)-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]-3-[2-[2-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanamide
• PubChem CID: 157376555
• Molecular Formula: C40H54N12O18P2S2
• Molecular Weight: 1117.02 g/mol
• Exact Mass: 1116.26
• IUPAC Name: N-[(1R,6R,8R,10R,15R,17R)-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]-3-[2-[2-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanamide
• SMILES: C=C1C=CC(=O)N1CCC(=O)CCCOCCOCCOCCOCCC(=O)NC1[C@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C(O)[C@H]3OP(=O)(S)OC[C@H]2O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C40H54N12O18P2S2/c1-21-4-5-26(55)50(21)8-6-22(53)3-2-9-61-11-13-63-15-16-64-14-12-62-10-7-25(54)45-27-31-23(67-37(27)51-19-43-28-33(51)46-39(41)48-35(28)57)17-65-72(60,74)70-32-24(18-66-71(59,73)69-31)68-38(30(32)56)52-20-44-29-34(52)47-40(42)49-36(29)58/h4-5,19-20,23-24,27,30-32,37-38,56H,1-3,6-18H2,(H,45,54)(H,59,73)(H,60,74)(H3,41,46,48,57)(H3,42,47,49,58)/t23-,24-,27?,30?,31+,32+,37-,38-,71?,72?/m1/s1
• InChIKey: BKJUXFQVPUOZGN-LMTRKIJNSA-N
• XLogP: -0.76
• TPSA: 395.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.02
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,6R,8R,10R,15R,17R)-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]-3-[2-[2-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanamide?

The IUPAC name of N-[(1R,6R,8R,10R,15R,17R)-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]-3-[2-[2-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanamide (CID 157376555) is N-[(1R,6R,8R,10R,15R,17R)-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]-3-[2-[2-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanamide.

What is the SMILES notation for N-[(1R,6R,8R,10R,15R,17R)-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]-3-[2-[2-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanamide?

The canonical SMILES for N-[(1R,6R,8R,10R,15R,17R)-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]-3-[2-[2-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanamide is C=C1C=CC(=O)N1CCC(=O)CCCOCCOCCOCCOCCC(=O)NC1[C@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C(O)[C@H]3OP(=O)(S)OC[C@H]2O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of N-[(1R,6R,8R,10R,15R,17R)-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]-3-[2-[2-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanamide?

The InChIKey is BKJUXFQVPUOZGN-LMTRKIJNSA-N. The full InChI is InChI=1S/C40H54N12O18P2S2/c1-21-4-5-26(55)50(21)8-6-22(53)3-2-9-61-11-13-63-15-16-64-14-12-62-10-7-25(54)45-27-31-23(67-37(27)51-19-43-28-33(51)46-39(41)48-35(28)57)17-65-72(60,74)70-32-24(18-66-71(59,73)69-31)68-38(30(32)56)52-20-44-29-34(52)47-40(42)49-36(29)58/h4-5,19-20,23-24,27,30-32,37-38,56H,1-3,6-18H2,(H,45,54)(H,59,73)(H,60,74)(H3,41,46,48,57)(H3,42,47,49,58)/t23-,24-,27?,30?,31+,32+,37-,38-,71?,72?/m1/s1.

What are the key properties of N-[(1R,6R,8R,10R,15R,17R)-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]-3-[2-[2-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanamide?

N-[(1R,6R,8R,10R,15R,17R)-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]-3-[2-[2-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 1117.02 g/mol, XLogP of -0.76, 22 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,6R,8R,10R,15R,17R)-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]-3-[2-[2-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 157376555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).