4-[[2-[2-[2-[[3-[5-[3-[4-amino-1-[(3R,4R)-3-cyclopropyloxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxetan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]-hydroxymethyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid

C54H72N9O29P3S4 — CID 129140450

About 4-[[2-[2-[2-[[3-[5-[3-[4-amino-1-[(3R,4R)-3-cyclopropyloxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxetan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]-hydroxymethyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid

4-[[2-[2-[2-[[3-[5-[3-[4-amino-1-[(3R,4R)-3-cyclopropyloxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxetan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]-hydroxymethyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid (PubChem CID 129140450) has the molecular formula C54H72N9O29P3S4 and a molecular weight of 1532.39 g/mol. Its IUPAC name is 4-[[2-[2-[2-[[3-[5-[3-[4-amino-1-[(3R,4R)-3-cyclopropyloxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxetan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]-hydroxymethyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[2-[2-[[3-[5-[3-[4-amino-1-[(3R,4R)-3-cyclopropyloxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxetan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]-hydroxymethyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid
• PubChem CID: 129140450
• Molecular Formula: C54H72N9O29P3S4
• Molecular Weight: 1532.39 g/mol
• Exact Mass: 1531.25
• IUPAC Name: 4-[[2-[2-[2-[[3-[5-[3-[4-amino-1-[(3R,4R)-3-cyclopropyloxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxetan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]-hydroxymethyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid
• SMILES: [H]/N=c1\ccc2c(-c3cc(C(O)NCCOCCOCCNC(=O)OCCC(C)(C)SSCOCCCCCNC(=O)NCC#Cc4cn(C5O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]5OC5CC5)c(=O)nc4N)ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
• InChI: InChI=1S/C54H72N9O29P3S4/c1-54(2,97-96-30-85-21-5-3-4-17-59-51(67)60-18-6-7-32-28-63(52(68)62-47(32)57)49-44(88-33-9-10-33)40(89-49)29-87-94(73,74)92-95(75,76)91-93(70,71)72)16-22-86-53(69)61-20-24-84-26-25-83-23-19-58-48(64)31-8-11-34(50(65)66)37(27-31)41-35-12-14-38(55)45(98(77,78)79)42(35)90-43-36(41)13-15-39(56)46(43)99(80,81)82/h8,11-15,27-28,33,40,44,48-49,55,58,64H,3-5,9-10,16-26,29-30,56H2,1-2H3,(H,61,69)(H,65,66)(H,73,74)(H,75,76)(H2,57,62,68)(H2,59,60,67)(H2,70,71,72)(H,77,78,79)(H,80,81,82)/b55-38+/t40-,44-,48?,49?/m1/s1
• InChIKey: WQYOVMXSMGEDEJ-POFAJJNVSA-N
• XLogP: 3.77
• TPSA: 587.65 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 30
• Rotatable Bonds: 39
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1532.39
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[2-[[3-[5-[3-[4-amino-1-[(3R,4R)-3-cyclopropyloxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxetan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]-hydroxymethyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid?

The IUPAC name of 4-[[2-[2-[2-[[3-[5-[3-[4-amino-1-[(3R,4R)-3-cyclopropyloxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxetan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]-hydroxymethyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid (CID 129140450) is 4-[[2-[2-[2-[[3-[5-[3-[4-amino-1-[(3R,4R)-3-cyclopropyloxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxetan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]-hydroxymethyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 4-[[2-[2-[2-[[3-[5-[3-[4-amino-1-[(3R,4R)-3-cyclopropyloxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxetan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]-hydroxymethyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid?

The canonical SMILES for 4-[[2-[2-[2-[[3-[5-[3-[4-amino-1-[(3R,4R)-3-cyclopropyloxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxetan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]-hydroxymethyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid is [H]/N=c1\ccc2c(-c3cc(C(O)NCCOCCOCCNC(=O)OCCC(C)(C)SSCOCCCCCNC(=O)NCC#Cc4cn(C5O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]5OC5CC5)c(=O)nc4N)ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.

What is the InChIKey of 4-[[2-[2-[2-[[3-[5-[3-[4-amino-1-[(3R,4R)-3-cyclopropyloxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxetan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]-hydroxymethyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid?

The InChIKey is WQYOVMXSMGEDEJ-POFAJJNVSA-N. The full InChI is InChI=1S/C54H72N9O29P3S4/c1-54(2,97-96-30-85-21-5-3-4-17-59-51(67)60-18-6-7-32-28-63(52(68)62-47(32)57)49-44(88-33-9-10-33)40(89-49)29-87-94(73,74)92-95(75,76)91-93(70,71)72)16-22-86-53(69)61-20-24-84-26-25-83-23-19-58-48(64)31-8-11-34(50(65)66)37(27-31)41-35-12-14-38(55)45(98(77,78)79)42(35)90-43-36(41)13-15-39(56)46(43)99(80,81)82/h8,11-15,27-28,33,40,44,48-49,55,58,64H,3-5,9-10,16-26,29-30,56H2,1-2H3,(H,61,69)(H,65,66)(H,73,74)(H,75,76)(H2,57,62,68)(H2,59,60,67)(H2,70,71,72)(H,77,78,79)(H,80,81,82)/b55-38+/t40-,44-,48?,49?/m1/s1.

What are the key properties of 4-[[2-[2-[2-[[3-[5-[3-[4-amino-1-[(3R,4R)-3-cyclopropyloxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxetan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]-hydroxymethyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid?

4-[[2-[2-[2-[[3-[5-[3-[4-amino-1-[(3R,4R)-3-cyclopropyloxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxetan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]-hydroxymethyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid has a molecular weight of 1532.39 g/mol, XLogP of 3.77, 39 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-[2-[[3-[5-[3-[4-amino-1-[(3R,4R)-3-cyclopropyloxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxetan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]-hydroxymethyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 129140450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).