5-[[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methoxyethyl)pentanamide;hydron

C18H27N6O9PS — CID 160641577

IUPAC5-[[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methoxyethyl)pentanamide;hydron
SMILESCOCCNC(=O)CCCCSc1nc2c(=O)[nH]c(N)nc2n1[C@@H]1OC2COP(=O)([O-])O[C@H]2C1O.[H+]
InChIInChI=1S/C18H27N6O9PS/c1-30-6-5-20-10(25)4-2-3-7-35-18-21-11-14(22-17(19)23-15(11)27)24(18)16-12(26)13-9(32-16)8-31-34(28,29)33-13/h9,12-13,16,26H,2-8H2,1H3,(H,20,25)(H,28,29)(H3,19,22,23,27)/t9?,12?,13-,16-/m1/s1
InChIKeyMCBBAHOZJHRARD-ACCRBFGWSA-N
MW534.49 g/mol
LogP-1.02
Rot. Bonds10

About 5-[[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methoxyethyl)pentanamide;hydron

5-[[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methoxyethyl)pentanamide;hydron (PubChem CID 160641577) has the molecular formula C18H27N6O9PS and a molecular weight of 534.49 g/mol. Its IUPAC name is 5-[[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methoxyethyl)pentanamide;hydron.

Molecular Properties

Compound Name5-[[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methoxyethyl)pentanamide;hydron
PubChem CID160641577
Molecular FormulaC18H27N6O9PS
Molecular Weight534.49 g/mol
Exact Mass534.13
IUPAC Name5-[[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methoxyethyl)pentanamide;hydron
SMILESCOCCNC(=O)CCCCSc1nc2c(=O)[nH]c(N)nc2n1[C@@H]1OC2COP(=O)([O-])O[C@H]2C1O.[H+]
InChIInChI=1S/C18H27N6O9PS/c1-30-6-5-20-10(25)4-2-3-7-35-18-21-11-14(22-17(19)23-15(11)27)24(18)16-12(26)13-9(32-16)8-31-34(28,29)33-13/h9,12-13,16,26H,2-8H2,1H3,(H,20,25)(H,28,29)(H3,19,22,23,27)/t9?,12?,13-,16-/m1/s1
InChIKeyMCBBAHOZJHRARD-ACCRBFGWSA-N
XLogP-1.02
TPSA215.97 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.49
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methoxyethyl)pentanamide;hydron?
The IUPAC name of 5-[[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methoxyethyl)pentanamide;hydron (CID 160641577) is 5-[[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methoxyethyl)pentanamide;hydron.
What is the SMILES notation for 5-[[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methoxyethyl)pentanamide;hydron?
The canonical SMILES for 5-[[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methoxyethyl)pentanamide;hydron is COCCNC(=O)CCCCSc1nc2c(=O)[nH]c(N)nc2n1[C@@H]1OC2COP(=O)([O-])O[C@H]2C1O.[H+].
What is the InChIKey of 5-[[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methoxyethyl)pentanamide;hydron?
The InChIKey is MCBBAHOZJHRARD-ACCRBFGWSA-N. The full InChI is InChI=1S/C18H27N6O9PS/c1-30-6-5-20-10(25)4-2-3-7-35-18-21-11-14(22-17(19)23-15(11)27)24(18)16-12(26)13-9(32-16)8-31-34(28,29)33-13/h9,12-13,16,26H,2-8H2,1H3,(H,20,25)(H,28,29)(H3,19,22,23,27)/t9?,12?,13-,16-/m1/s1.
What are the key properties of 5-[[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methoxyethyl)pentanamide;hydron?
5-[[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methoxyethyl)pentanamide;hydron has a molecular weight of 534.49 g/mol, XLogP of -1.02, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methoxyethyl)pentanamide;hydron is sourced from PubChem (CID 160641577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).