2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-[(2R)-23-carbamoyl-26-(diaminomethylideneamino)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-2-methyl-3,6,9,12,15,18,21-heptaoxohexacosyl]sulfanylacetate

C63H111N27O12S — CID 159953184

About 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-[(2R)-23-carbamoyl-26-(diaminomethylideneamino)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-2-methyl-3,6,9,12,15,18,21-heptaoxohexacosyl]sulfanylacetate

2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-[(2R)-23-carbamoyl-26-(diaminomethylideneamino)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-2-methyl-3,6,9,12,15,18,21-heptaoxohexacosyl]sulfanylacetate (PubChem CID 159953184) has the molecular formula C63H111N27O12S and a molecular weight of 1470.82 g/mol. Its IUPAC name is 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-[(2R)-23-carbamoyl-26-(diaminomethylideneamino)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-2-methyl-3,6,9,12,15,18,21-heptaoxohexacosyl]sulfanylacetate.

Molecular Properties

• Compound Name: 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-[(2R)-23-carbamoyl-26-(diaminomethylideneamino)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-2-methyl-3,6,9,12,15,18,21-heptaoxohexacosyl]sulfanylacetate
• PubChem CID: 159953184
• Molecular Formula: C63H111N27O12S
• Molecular Weight: 1470.82 g/mol
• Exact Mass: 1469.86
• IUPAC Name: 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-[(2R)-23-carbamoyl-26-(diaminomethylideneamino)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-2-methyl-3,6,9,12,15,18,21-heptaoxohexacosyl]sulfanylacetate
• SMILES: C[C@@H](CSCC(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21)C(=O)CC(CCCN=C(N)N)C(=O)CC(CCCN=C(N)N)C(=O)CC(CCCN=C(N)N)C(=O)CC(CCCN=C(N)N)C(=O)CC(CCCN=C(N)N)C(=O)CC(CCCN=C(N)N)C(=O)CC(CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C63H111N27O12S/c1-36(32-103-33-51(98)102-24-23-101-35-90-34-87-52-54(90)88-63(79)89-55(52)100)44(91)25-37(9-2-16-80-56(65)66)45(92)26-38(10-3-17-81-57(67)68)46(93)27-39(11-4-18-82-58(69)70)47(94)28-40(12-5-19-83-59(71)72)48(95)29-41(13-6-20-84-60(73)74)49(96)30-42(14-7-21-85-61(75)76)50(97)31-43(53(64)99)15-8-22-86-62(77)78/h34,36-43H,2-33,35H2,1H3,(H2,64,99)(H4,65,66,80)(H4,67,68,81)(H4,69,70,82)(H4,71,72,83)(H4,73,74,84)(H4,75,76,85)(H4,77,78,86)(H3,79,88,89,100)/t36-,37?,38?,39?,40?,41?,42?,43?/m0/s1
• InChIKey: RKFWBWURMCFOEX-OQTWKKMISA-N
• XLogP: -3.52
• TPSA: 738.50 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 24
• Rotatable Bonds: 59
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1470.82
LogP ≤ 5	-3.52
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-[(2R)-23-carbamoyl-26-(diaminomethylideneamino)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-2-methyl-3,6,9,12,15,18,21-heptaoxohexacosyl]sulfanylacetate?

The IUPAC name of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-[(2R)-23-carbamoyl-26-(diaminomethylideneamino)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-2-methyl-3,6,9,12,15,18,21-heptaoxohexacosyl]sulfanylacetate (CID 159953184) is 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-[(2R)-23-carbamoyl-26-(diaminomethylideneamino)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-2-methyl-3,6,9,12,15,18,21-heptaoxohexacosyl]sulfanylacetate.

What is the SMILES notation for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-[(2R)-23-carbamoyl-26-(diaminomethylideneamino)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-2-methyl-3,6,9,12,15,18,21-heptaoxohexacosyl]sulfanylacetate?

The canonical SMILES for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-[(2R)-23-carbamoyl-26-(diaminomethylideneamino)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-2-methyl-3,6,9,12,15,18,21-heptaoxohexacosyl]sulfanylacetate is C[C@@H](CSCC(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21)C(=O)CC(CCCN=C(N)N)C(=O)CC(CCCN=C(N)N)C(=O)CC(CCCN=C(N)N)C(=O)CC(CCCN=C(N)N)C(=O)CC(CCCN=C(N)N)C(=O)CC(CCCN=C(N)N)C(=O)CC(CCCN=C(N)N)C(N)=O.

What is the InChIKey of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-[(2R)-23-carbamoyl-26-(diaminomethylideneamino)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-2-methyl-3,6,9,12,15,18,21-heptaoxohexacosyl]sulfanylacetate?

The InChIKey is RKFWBWURMCFOEX-OQTWKKMISA-N. The full InChI is InChI=1S/C63H111N27O12S/c1-36(32-103-33-51(98)102-24-23-101-35-90-34-87-52-54(90)88-63(79)89-55(52)100)44(91)25-37(9-2-16-80-56(65)66)45(92)26-38(10-3-17-81-57(67)68)46(93)27-39(11-4-18-82-58(69)70)47(94)28-40(12-5-19-83-59(71)72)48(95)29-41(13-6-20-84-60(73)74)49(96)30-42(14-7-21-85-61(75)76)50(97)31-43(53(64)99)15-8-22-86-62(77)78/h34,36-43H,2-33,35H2,1H3,(H2,64,99)(H4,65,66,80)(H4,67,68,81)(H4,69,70,82)(H4,71,72,83)(H4,73,74,84)(H4,75,76,85)(H4,77,78,86)(H3,79,88,89,100)/t36-,37?,38?,39?,40?,41?,42?,43?/m0/s1.

What are the key properties of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-[(2R)-23-carbamoyl-26-(diaminomethylideneamino)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-2-methyl-3,6,9,12,15,18,21-heptaoxohexacosyl]sulfanylacetate?

2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-[(2R)-23-carbamoyl-26-(diaminomethylideneamino)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-2-methyl-3,6,9,12,15,18,21-heptaoxohexacosyl]sulfanylacetate has a molecular weight of 1470.82 g/mol, XLogP of -3.52, 59 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-[(2R)-23-carbamoyl-26-(diaminomethylideneamino)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-2-methyl-3,6,9,12,15,18,21-heptaoxohexacosyl]sulfanylacetate is sourced from PubChem (CID 159953184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).