(2R,5S)-N-[4-[[4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide

C53H69FN11O15S+ — CID 163989324

About (2R,5S)-N-[4-[[4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide

(2R,5S)-N-[4-[[4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide (PubChem CID 163989324) has the molecular formula C53H69FN11O15S+ and a molecular weight of 1151.26 g/mol. Its IUPAC name is (2R,5S)-N-[4-[[4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide.

Molecular Properties

• Compound Name: (2R,5S)-N-[4-[[4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide
• PubChem CID: 163989324
• Molecular Formula: C53H69FN11O15S+
• Molecular Weight: 1151.26 g/mol
• Exact Mass: 1150.47
• IUPAC Name: (2R,5S)-N-[4-[[4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide
• SMILES: CCOc1cccc(F)c1C#Cc1cn([C@@H]2O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]2O)c2c1c(N)nc[n+]2Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCN2C(=O)C=CC2=O)C(C)C)cc1
• InChI: InChI=1S/C53H68FN11O15S/c1-4-79-40-9-5-8-38(54)37(40)15-12-35-30-65(52-48(71)47(70)41(80-52)28-60-81(57,74)75)51-45(35)49(55)59-31-63(51)29-33-10-13-36(14-11-33)61-50(72)34(7-6-19-58-53(56)73)27-39(66)46(32(2)3)62-42(67)18-21-76-23-25-78-26-24-77-22-20-64-43(68)16-17-44(64)69/h5,8-11,13-14,16-17,30-32,34,41,46-48,52,55,60,70-71H,4,6-7,18-29H2,1-3H3,(H7,56,57,58,61,62,67,72,73,74,75)/p+1/t34-,41-,46+,47-,48-,52-/m1/s1
• InChIKey: XPLMJEZIZCZOQI-WJIRVGLOSA-O
• XLogP: -0.23
• TPSA: 374.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.26
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[4-[[4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide?

The IUPAC name of (2R,5S)-N-[4-[[4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide (CID 163989324) is (2R,5S)-N-[4-[[4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide.

What is the SMILES notation for (2R,5S)-N-[4-[[4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide?

The canonical SMILES for (2R,5S)-N-[4-[[4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide is CCOc1cccc(F)c1C#Cc1cn([C@@H]2O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]2O)c2c1c(N)nc[n+]2Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCN2C(=O)C=CC2=O)C(C)C)cc1.

What is the InChIKey of (2R,5S)-N-[4-[[4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide?

The InChIKey is XPLMJEZIZCZOQI-WJIRVGLOSA-O. The full InChI is InChI=1S/C53H68FN11O15S/c1-4-79-40-9-5-8-38(54)37(40)15-12-35-30-65(52-48(71)47(70)41(80-52)28-60-81(57,74)75)51-45(35)49(55)59-31-63(51)29-33-10-13-36(14-11-33)61-50(72)34(7-6-19-58-53(56)73)27-39(66)46(32(2)3)62-42(67)18-21-76-23-25-78-26-24-77-22-20-64-43(68)16-17-44(64)69/h5,8-11,13-14,16-17,30-32,34,41,46-48,52,55,60,70-71H,4,6-7,18-29H2,1-3H3,(H7,56,57,58,61,62,67,72,73,74,75)/p+1/t34-,41-,46+,47-,48-,52-/m1/s1.

What are the key properties of (2R,5S)-N-[4-[[4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide?

(2R,5S)-N-[4-[[4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide has a molecular weight of 1151.26 g/mol, XLogP of -0.23, 31 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-N-[4-[[4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide is sourced from PubChem (CID 163989324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).