2-[[6-[[5-[5-[[9-[(4aR,6R,7S)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-aminopurin-8-yl]amino]pentylcarbamothioylamino]pentyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid

C51H64N13O16PS — CID 91267179

IUPAC2-[[6-[[5-[5-[[9-[(4aR,6R,7S)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-aminopurin-8-yl]amino]pentylcarbamothioylamino]pentyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid
SMILESNc1ncnc2c1nc(NCCCCCNC(=S)NCCCCCN(Cc1cc(-c3ccco3)cc(CN(CC(=O)O)CC(=O)O)n1)Cc1cc(-c3ccco3)cc(CN(CC(=O)O)CC(=O)O)n1)n2[C@@H]1O[C@@H]2COP(=O)(O)OC2[C@@H]1O
InChIInChI=1S/C51H64N13O16PS/c52-47-44-48(57-30-56-47)64(49-45(73)46-39(79-49)29-78-81(74,75)80-46)50(60-44)53-11-3-1-4-12-54-51(82)55-13-5-2-6-14-61(21-33-17-31(37-9-7-15-76-37)19-35(58-33)23-62(25-40(65)66)26-41(67)68)22-34-18-32(38-10-8-16-77-38)20-36(59-34)24-63(27-42(69)70)28-43(71)72/h7-10,15-20,30,39,45-46,49,73H,1-6,11-14,21-29H2,(H,53,60)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,74,75)(H2,52,56,57)(H2,54,55,82)/t39-,45+,46?,49-/m1/s1
InChIKeyPARFRCKTCUULKI-VSDFNEMNSA-N
MW1178.19 g/mol
LogP3.35
Rot. Bonds32

About 2-[[6-[[5-[5-[[9-[(4aR,6R,7S)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-aminopurin-8-yl]amino]pentylcarbamothioylamino]pentyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid

2-[[6-[[5-[5-[[9-[(4aR,6R,7S)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-aminopurin-8-yl]amino]pentylcarbamothioylamino]pentyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid (PubChem CID 91267179) has the molecular formula C51H64N13O16PS and a molecular weight of 1178.19 g/mol. Its IUPAC name is 2-[[6-[[5-[5-[[9-[(4aR,6R,7S)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-aminopurin-8-yl]amino]pentylcarbamothioylamino]pentyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[5-[5-[[9-[(4aR,6R,7S)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-aminopurin-8-yl]amino]pentylcarbamothioylamino]pentyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid
PubChem CID91267179
Molecular FormulaC51H64N13O16PS
Molecular Weight1178.19 g/mol
Exact Mass1177.41
IUPAC Name2-[[6-[[5-[5-[[9-[(4aR,6R,7S)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-aminopurin-8-yl]amino]pentylcarbamothioylamino]pentyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid
SMILESNc1ncnc2c1nc(NCCCCCNC(=S)NCCCCCN(Cc1cc(-c3ccco3)cc(CN(CC(=O)O)CC(=O)O)n1)Cc1cc(-c3ccco3)cc(CN(CC(=O)O)CC(=O)O)n1)n2[C@@H]1O[C@@H]2COP(=O)(O)OC2[C@@H]1O
InChIInChI=1S/C51H64N13O16PS/c52-47-44-48(57-30-56-47)64(49-45(73)46-39(79-49)29-78-81(74,75)80-46)50(60-44)53-11-3-1-4-12-54-51(82)55-13-5-2-6-14-61(21-33-17-31(37-9-7-15-76-37)19-35(58-33)23-62(25-40(65)66)26-41(67)68)22-34-18-32(38-10-8-16-77-38)20-36(59-34)24-63(27-42(69)70)28-43(71)72/h7-10,15-20,30,39,45-46,49,73H,1-6,11-14,21-29H2,(H,53,60)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,74,75)(H2,52,56,57)(H2,54,55,82)/t39-,45+,46?,49-/m1/s1
InChIKeyPARFRCKTCUULKI-VSDFNEMNSA-N
XLogP3.35
TPSA401.91 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds32
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001178.19
LogP ≤ 53.35
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 2-[[6-[[5-[5-[[9-[(4aR,6R,7S)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-aminopurin-8-yl]amino]pentylcarbamothioylamino]pentyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aR,6R,7R,7aS)-6-[6-amino-8-(4-aminobutylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 44755000
6-[6-amino-8-(2-aminoethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 5232296
(4aR,7aR)-6-(6-amino-8-chloropurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 171699352
CID 131870794
CID 131870794
[6-amino-9-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-8-yl]imino-iminoazanium
CID 6379211
(4aR,6R,7R,7aS)-6-(8-amino-6-chloropurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 90663003
(6R,7S)-6-[6-amino-8-(4-chlorophenyl)sulfanylpurin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 16760253
2-[[6-[4-[4-[[2-[6-[[6-amino-9-[(2R,5R)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]hexylamino]ethanethioyl]amino]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid
CID 143811143
(4aS,6R,7aR)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 59909322
9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(furan-2-yl)-1H-purin-6-one
CID 161284402
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-amino-7H-purin-8-one
CID 14212369
6-[8-benzylsulfanyl-6-(propylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 14102464

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[5-[5-[[9-[(4aR,6R,7S)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-aminopurin-8-yl]amino]pentylcarbamothioylamino]pentyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[6-[[5-[5-[[9-[(4aR,6R,7S)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-aminopurin-8-yl]amino]pentylcarbamothioylamino]pentyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid (CID 91267179) is 2-[[6-[[5-[5-[[9-[(4aR,6R,7S)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-aminopurin-8-yl]amino]pentylcarbamothioylamino]pentyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[6-[[5-[5-[[9-[(4aR,6R,7S)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-aminopurin-8-yl]amino]pentylcarbamothioylamino]pentyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[6-[[5-[5-[[9-[(4aR,6R,7S)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-aminopurin-8-yl]amino]pentylcarbamothioylamino]pentyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid is Nc1ncnc2c1nc(NCCCCCNC(=S)NCCCCCN(Cc1cc(-c3ccco3)cc(CN(CC(=O)O)CC(=O)O)n1)Cc1cc(-c3ccco3)cc(CN(CC(=O)O)CC(=O)O)n1)n2[C@@H]1O[C@@H]2COP(=O)(O)OC2[C@@H]1O.
What is the InChIKey of 2-[[6-[[5-[5-[[9-[(4aR,6R,7S)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-aminopurin-8-yl]amino]pentylcarbamothioylamino]pentyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?
The InChIKey is PARFRCKTCUULKI-VSDFNEMNSA-N. The full InChI is InChI=1S/C51H64N13O16PS/c52-47-44-48(57-30-56-47)64(49-45(73)46-39(79-49)29-78-81(74,75)80-46)50(60-44)53-11-3-1-4-12-54-51(82)55-13-5-2-6-14-61(21-33-17-31(37-9-7-15-76-37)19-35(58-33)23-62(25-40(65)66)26-41(67)68)22-34-18-32(38-10-8-16-77-38)20-36(59-34)24-63(27-42(69)70)28-43(71)72/h7-10,15-20,30,39,45-46,49,73H,1-6,11-14,21-29H2,(H,53,60)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,74,75)(H2,52,56,57)(H2,54,55,82)/t39-,45+,46?,49-/m1/s1.
What are the key properties of 2-[[6-[[5-[5-[[9-[(4aR,6R,7S)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-aminopurin-8-yl]amino]pentylcarbamothioylamino]pentyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?
2-[[6-[[5-[5-[[9-[(4aR,6R,7S)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-aminopurin-8-yl]amino]pentylcarbamothioylamino]pentyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid has a molecular weight of 1178.19 g/mol, XLogP of 3.35, 32 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[5-[5-[[9-[(4aR,6R,7S)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-aminopurin-8-yl]amino]pentylcarbamothioylamino]pentyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 91267179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).