N-[9-[(1S,21R,23R,24S)-24-fluoro-3-hydroxy-18-(2-isocyanoethoxy)-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C25H29FN10O9P2S2 — CID 153488597

About N-[9-[(1S,21R,23R,24S)-24-fluoro-3-hydroxy-18-(2-isocyanoethoxy)-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(1S,21R,23R,24S)-24-fluoro-3-hydroxy-18-(2-isocyanoethoxy)-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 153488597) has the molecular formula C25H29FN10O9P2S2 and a molecular weight of 758.65 g/mol. Its IUPAC name is N-[9-[(1S,21R,23R,24S)-24-fluoro-3-hydroxy-18-(2-isocyanoethoxy)-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[9-[(1S,21R,23R,24S)-24-fluoro-3-hydroxy-18-(2-isocyanoethoxy)-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• PubChem CID: 153488597
• Molecular Formula: C25H29FN10O9P2S2
• Molecular Weight: 758.65 g/mol
• Exact Mass: 758.10
• IUPAC Name: N-[9-[(1S,21R,23R,24S)-24-fluoro-3-hydroxy-18-(2-isocyanoethoxy)-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• SMILES: [C-]#[N+]CCOP1(=S)OCCn2c(nc3cncnc32)COP(O)(=S)O[C@@H]2[C@@H](F)[C@@H](CO1)O[C@H]2n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21
• InChI: InChI=1S/C25H29FN10O9P2S2/c1-13(2)22(37)33-25-32-21-18(23(38)34-25)30-12-36(21)24-19-17(26)15(44-24)9-43-47(49,40-6-4-27-3)41-7-5-35-16(10-42-46(39,48)45-19)31-14-8-28-11-29-20(14)35/h8,11-13,15,17,19,24H,4-7,9-10H2,1-2H3,(H,39,48)(H2,32,33,34,37,38)/t15-,17+,19-,24-,46?,47?/m1/s1
• InChIKey: OBFLVEZJWTZVRH-VHMSLPOGSA-N
• XLogP: 2.12
• TPSA: 216.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.65
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1S,21R,23R,24S)-24-fluoro-3-hydroxy-18-(2-isocyanoethoxy)-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The IUPAC name of N-[9-[(1S,21R,23R,24S)-24-fluoro-3-hydroxy-18-(2-isocyanoethoxy)-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 153488597) is N-[9-[(1S,21R,23R,24S)-24-fluoro-3-hydroxy-18-(2-isocyanoethoxy)-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[9-[(1S,21R,23R,24S)-24-fluoro-3-hydroxy-18-(2-isocyanoethoxy)-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[9-[(1S,21R,23R,24S)-24-fluoro-3-hydroxy-18-(2-isocyanoethoxy)-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is [C-]#[N+]CCOP1(=S)OCCn2c(nc3cncnc32)COP(O)(=S)O[C@@H]2[C@@H](F)[C@@H](CO1)O[C@H]2n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21.

What is the InChIKey of N-[9-[(1S,21R,23R,24S)-24-fluoro-3-hydroxy-18-(2-isocyanoethoxy)-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The InChIKey is OBFLVEZJWTZVRH-VHMSLPOGSA-N. The full InChI is InChI=1S/C25H29FN10O9P2S2/c1-13(2)22(37)33-25-32-21-18(23(38)34-25)30-12-36(21)24-19-17(26)15(44-24)9-43-47(49,40-6-4-27-3)41-7-5-35-16(10-42-46(39,48)45-19)31-14-8-28-11-29-20(14)35/h8,11-13,15,17,19,24H,4-7,9-10H2,1-2H3,(H,39,48)(H2,32,33,34,37,38)/t15-,17+,19-,24-,46?,47?/m1/s1.

What are the key properties of N-[9-[(1S,21R,23R,24S)-24-fluoro-3-hydroxy-18-(2-isocyanoethoxy)-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

N-[9-[(1S,21R,23R,24S)-24-fluoro-3-hydroxy-18-(2-isocyanoethoxy)-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 758.65 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(1S,21R,23R,24S)-24-fluoro-3-hydroxy-18-(2-isocyanoethoxy)-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 153488597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).