(2R,3R,5R,6S,7R)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-5,6-dibutoxy-7-(butoxymethyl)oxepan-3-ol

C23H41ClN4O5 — CID 89371974

IUPAC(2R,3R,5R,6S,7R)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-5,6-dibutoxy-7-(butoxymethyl)oxepan-3-ol
SMILESCCCCOC[C@H]1O[C@@H](Nc2ncnc(Cl)c2N)[C@H](O)C[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C23H41ClN4O5/c1-4-7-10-30-14-18-20(32-12-9-6-3)17(31-11-8-5-2)13-16(29)23(33-18)28-22-19(25)21(24)26-15-27-22/h15-18,20,23,29H,4-14,25H2,1-3H3,(H,26,27,28)/t16-,17-,18-,20+,23-/m1/s1
InChIKeyZWHXZTMMGUUCDN-FEINNRIKSA-N
MW489.06 g/mol
LogP3.79
Rot. Bonds15

About (2R,3R,5R,6S,7R)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-5,6-dibutoxy-7-(butoxymethyl)oxepan-3-ol

(2R,3R,5R,6S,7R)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-5,6-dibutoxy-7-(butoxymethyl)oxepan-3-ol (PubChem CID 89371974) has the molecular formula C23H41ClN4O5 and a molecular weight of 489.06 g/mol. Its IUPAC name is (2R,3R,5R,6S,7R)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-5,6-dibutoxy-7-(butoxymethyl)oxepan-3-ol.

Molecular Properties

Compound Name(2R,3R,5R,6S,7R)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-5,6-dibutoxy-7-(butoxymethyl)oxepan-3-ol
PubChem CID89371974
Molecular FormulaC23H41ClN4O5
Molecular Weight489.06 g/mol
Exact Mass488.28
IUPAC Name(2R,3R,5R,6S,7R)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-5,6-dibutoxy-7-(butoxymethyl)oxepan-3-ol
SMILESCCCCOC[C@H]1O[C@@H](Nc2ncnc(Cl)c2N)[C@H](O)C[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C23H41ClN4O5/c1-4-7-10-30-14-18-20(32-12-9-6-3)17(31-11-8-5-2)13-16(29)23(33-18)28-22-19(25)21(24)26-15-27-22/h15-18,20,23,29H,4-14,25H2,1-3H3,(H,26,27,28)/t16-,17-,18-,20+,23-/m1/s1
InChIKeyZWHXZTMMGUUCDN-FEINNRIKSA-N
XLogP3.79
TPSA120.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.06
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R,6S,7R)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-5,6-dibutoxy-7-(butoxymethyl)oxepan-3-ol?
The IUPAC name of (2R,3R,5R,6S,7R)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-5,6-dibutoxy-7-(butoxymethyl)oxepan-3-ol (CID 89371974) is (2R,3R,5R,6S,7R)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-5,6-dibutoxy-7-(butoxymethyl)oxepan-3-ol.
What is the SMILES notation for (2R,3R,5R,6S,7R)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-5,6-dibutoxy-7-(butoxymethyl)oxepan-3-ol?
The canonical SMILES for (2R,3R,5R,6S,7R)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-5,6-dibutoxy-7-(butoxymethyl)oxepan-3-ol is CCCCOC[C@H]1O[C@@H](Nc2ncnc(Cl)c2N)[C@H](O)C[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of (2R,3R,5R,6S,7R)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-5,6-dibutoxy-7-(butoxymethyl)oxepan-3-ol?
The InChIKey is ZWHXZTMMGUUCDN-FEINNRIKSA-N. The full InChI is InChI=1S/C23H41ClN4O5/c1-4-7-10-30-14-18-20(32-12-9-6-3)17(31-11-8-5-2)13-16(29)23(33-18)28-22-19(25)21(24)26-15-27-22/h15-18,20,23,29H,4-14,25H2,1-3H3,(H,26,27,28)/t16-,17-,18-,20+,23-/m1/s1.
What are the key properties of (2R,3R,5R,6S,7R)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-5,6-dibutoxy-7-(butoxymethyl)oxepan-3-ol?
(2R,3R,5R,6S,7R)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-5,6-dibutoxy-7-(butoxymethyl)oxepan-3-ol has a molecular weight of 489.06 g/mol, XLogP of 3.79, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R,6S,7R)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-5,6-dibutoxy-7-(butoxymethyl)oxepan-3-ol is sourced from PubChem (CID 89371974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).