(3R,4R,5S,6S)-6-[2-[[6-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C30H48N8O10 — CID 126968507

IUPAC(3R,4R,5S,6S)-6-[2-[[6-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)C1O[C@H](OCCN(CCO)c2nc(N3CCCCC3)c3nc(N(CCO)CCO)nc(N4CCCCC4)c3n2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C30H48N8O10/c39-15-11-37(12-16-40)29-31-19-20(25(33-29)35-7-3-1-4-8-35)32-30(34-26(19)36-9-5-2-6-10-36)38(13-17-41)14-18-47-28-23(44)21(42)22(43)24(48-28)27(45)46/h21-24,28,39-44H,1-18H2,(H,45,46)/t21-,22-,23+,24?,28+/m1/s1
InChIKeyUINLJWRYFLLHGA-CWFBTMNJSA-N
MW680.76 g/mol
LogP-2.10
Rot. Bonds15

About (3R,4R,5S,6S)-6-[2-[[6-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(3R,4R,5S,6S)-6-[2-[[6-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 126968507) has the molecular formula C30H48N8O10 and a molecular weight of 680.76 g/mol. Its IUPAC name is (3R,4R,5S,6S)-6-[2-[[6-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S,6S)-6-[2-[[6-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID126968507
Molecular FormulaC30H48N8O10
Molecular Weight680.76 g/mol
Exact Mass680.35
IUPAC Name(3R,4R,5S,6S)-6-[2-[[6-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)C1O[C@H](OCCN(CCO)c2nc(N3CCCCC3)c3nc(N(CCO)CCO)nc(N4CCCCC4)c3n2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C30H48N8O10/c39-15-11-37(12-16-40)29-31-19-20(25(33-29)35-7-3-1-4-8-35)32-30(34-26(19)36-9-5-2-6-10-36)38(13-17-41)14-18-47-28-23(44)21(42)22(43)24(48-28)27(45)46/h21-24,28,39-44H,1-18H2,(H,45,46)/t21-,22-,23+,24?,28+/m1/s1
InChIKeyUINLJWRYFLLHGA-CWFBTMNJSA-N
XLogP-2.10
TPSA241.66 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.76
LogP ≤ 5-2.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze (3R,4R,5S,6S)-6-[2-[[6-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6S)-6-[2-[[6-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (3R,4R,5S,6S)-6-[2-[[6-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 126968507) is (3R,4R,5S,6S)-6-[2-[[6-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (3R,4R,5S,6S)-6-[2-[[6-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (3R,4R,5S,6S)-6-[2-[[6-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)C1O[C@H](OCCN(CCO)c2nc(N3CCCCC3)c3nc(N(CCO)CCO)nc(N4CCCCC4)c3n2)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4R,5S,6S)-6-[2-[[6-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is UINLJWRYFLLHGA-CWFBTMNJSA-N. The full InChI is InChI=1S/C30H48N8O10/c39-15-11-37(12-16-40)29-31-19-20(25(33-29)35-7-3-1-4-8-35)32-30(34-26(19)36-9-5-2-6-10-36)38(13-17-41)14-18-47-28-23(44)21(42)22(43)24(48-28)27(45)46/h21-24,28,39-44H,1-18H2,(H,45,46)/t21-,22-,23+,24?,28+/m1/s1.
What are the key properties of (3R,4R,5S,6S)-6-[2-[[6-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(3R,4R,5S,6S)-6-[2-[[6-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 680.76 g/mol, XLogP of -2.10, 15 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6S)-6-[2-[[6-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 126968507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).