N-[2-[2-[2-[2-[3-[[9-[(1S,6R,8R,10R,15R,17R)-8-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

C38H50N12O21P2 — CID 149014854

About N-[2-[2-[2-[2-[3-[[9-[(1S,6R,8R,10R,15R,17R)-8-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

N-[2-[2-[2-[2-[3-[[9-[(1S,6R,8R,10R,15R,17R)-8-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 149014854) has the molecular formula C38H50N12O21P2 and a molecular weight of 1072.83 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[3-[[9-[(1S,6R,8R,10R,15R,17R)-8-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-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-[[9-[(1S,6R,8R,10R,15R,17R)-8-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
• PubChem CID: 149014854
• Molecular Formula: C38H50N12O21P2
• Molecular Weight: 1072.83 g/mol
• Exact Mass: 1072.27
• IUPAC Name: N-[2-[2-[2-[2-[3-[[9-[(1S,6R,8R,10R,15R,17R)-8-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C(O)[C@@H](COP(=O)(O)O[C@@H]3C2O)O[C@H]4n2cnc3c(NC(=O)CCOCCOCCOCCOCCNC(=O)CCN4C(=O)C=CC4=O)ncnc32)c(=O)[nH]1
• InChI: InChI=1S/C38H50N12O21P2/c39-38-46-34-27(35(57)47-38)44-19-50(34)36-29(56)30-21(69-36)16-67-73(60,61)71-31-28(55)20(15-66-72(58,59)70-30)68-37(31)49-18-43-26-32(41-17-42-33(26)49)45-23(52)4-7-62-9-11-64-13-14-65-12-10-63-8-5-40-22(51)3-6-48-24(53)1-2-25(48)54/h1-2,17-21,28-31,36-37,55-56H,3-16H2,(H,40,51)(H,58,59)(H,60,61)(H3,39,46,47,57)(H,41,42,45,52)/t20-,21-,28?,29?,30+,31+,36-,37-/m1/s1
• InChIKey: QCIKJXMXCUBTBW-WOHZCFGASA-N
• XLogP: -3.10
• TPSA: 436.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.83
LogP ≤ 5	-3.10
H-Bond Donors ≤ 5	8
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'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[3-[[9-[(1S,6R,8R,10R,15R,17R)-8-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-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-[[9-[(1S,6R,8R,10R,15R,17R)-8-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 149014854) is N-[2-[2-[2-[2-[3-[[9-[(1S,6R,8R,10R,15R,17R)-8-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-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-[[9-[(1S,6R,8R,10R,15R,17R)-8-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-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-[[9-[(1S,6R,8R,10R,15R,17R)-8-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C(O)[C@@H](COP(=O)(O)O[C@@H]3C2O)O[C@H]4n2cnc3c(NC(=O)CCOCCOCCOCCOCCNC(=O)CCN4C(=O)C=CC4=O)ncnc32)c(=O)[nH]1.

What is the InChIKey of N-[2-[2-[2-[2-[3-[[9-[(1S,6R,8R,10R,15R,17R)-8-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The InChIKey is QCIKJXMXCUBTBW-WOHZCFGASA-N. The full InChI is InChI=1S/C38H50N12O21P2/c39-38-46-34-27(35(57)47-38)44-19-50(34)36-29(56)30-21(69-36)16-67-73(60,61)71-31-28(55)20(15-66-72(58,59)70-30)68-37(31)49-18-43-26-32(41-17-42-33(26)49)45-23(52)4-7-62-9-11-64-13-14-65-12-10-63-8-5-40-22(51)3-6-48-24(53)1-2-25(48)54/h1-2,17-21,28-31,36-37,55-56H,3-16H2,(H,40,51)(H,58,59)(H,60,61)(H3,39,46,47,57)(H,41,42,45,52)/t20-,21-,28?,29?,30+,31+,36-,37-/m1/s1.

What are the key properties of N-[2-[2-[2-[2-[3-[[9-[(1S,6R,8R,10R,15R,17R)-8-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

N-[2-[2-[2-[2-[3-[[9-[(1S,6R,8R,10R,15R,17R)-8-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 1072.83 g/mol, XLogP of -3.10, 21 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[3-[[9-[(1S,6R,8R,10R,15R,17R)-8-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 149014854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).